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NNC 63-0532 - ≥98%(HPLC), high purity , CAS No.250685-44-0

COA

Grade & Purity:

≥98%(HPLC)

Cas Number: 250685-44-0
Molecular Weight: 443.54
PubChem CID: 9803475

In stock

Item Number

N288122

Grouped product items
SKU	Size	Availability	Price
N288122-5mg	5mg	3	$143.90
N288122-10mg	10mg	3	$221.90
N288122-25mg	25mg	2	$498.90
N288122-50mg	50mg	2	$912.90

Potent non-peptide NOP agonist; brain penetrant

View related series

Class A GPCR (4138)

Basic Description

Synonyms	(8-Naphthalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid methyl ester \| AQMPIDSGLFVVPL-UHFFFAOYSA-N \| UNII-73663SY1DT \| 73663SY1DT \| J-015801 \| (8-naphtalen-1-ylmethyl-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid
Specifications & Purity	≥98%(HPLC)
Biochemical and Physiological Mechanisms	Potent non-peptide agonist for the NOP receptor (EC50= 305 nM, Ki= 7.3 nM); ~ 12-fold selective over other receptors. Centrally active following systemic administrationin vivo.
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Amino acids and derivatives
        Level6 Alpha amino acids and derivatives
        Level7 Alpha amino acid esters

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Amino acids and derivatives - Alpha amino acids and derivatives
Direct Parent	Alpha amino acid esters
Alternative Parents	Phenylimidazolidines Naphthalenes Azaspirodecane derivatives Aniline and substituted anilines Dialkylarylamines Aralkylamines Piperidines Imidazolidinones Tertiary carboxylic acid amides Methyl esters Trialkylamines Lactams Monocarboxylic acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Alpha-amino acid ester - Phenylimidazolidine - Azaspirodecane - Naphthalene - Aniline or substituted anilines - Dialkylarylamine - Aralkylamine - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Piperidine - Imidazolidine - Methyl ester - Tertiary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Lactam - Tertiary aliphatic amine - Tertiary amine - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

OPRL1 Tchem Nociceptin receptor (2 Activities)

Discover Target: OPRL1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRL1 Tchem Nociceptin receptor (3823 Activities)

Discover Target: OPRL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Brain (1 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetate
INCHI	InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3
InChIKey	AQMPIDSGLFVVPL-UHFFFAOYSA-N
Smiles	COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5
Isomeric SMILES	COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5
Molecular Weight	443.54
Reaxy-Rn	13750987
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13750987&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

5 results found

Lot Number	Certificate Type	Date	Item
L22071138	Certificate of Analysis	Oct 18, 2022	N288122
L22071139	Certificate of Analysis	Oct 18, 2022	N288122
L22071141	Certificate of Analysis	Oct 18, 2022	N288122
C2512069	Certificate of Analysis	Oct 18, 2022	N288122
L22071144	Certificate of Analysis	Oct 18, 2022	N288122

Chemical and Physical Properties

Solubility	Solvent:ethanol, Max Conc. mg/mL: 2.22, Max Conc. mM: 5; Solvent:DMSO, Max Conc. mg/mL: 22.18, Max Conc. mM: 50
Molecular Weight	443.500 g/mol
XLogP3	4.500
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	6
Exact Mass	443.221 Da
Monoisotopic Mass	443.221 Da
Topological Polar Surface Area	53.100 Å²
Heavy Atom Count	33
Formal Charge	0
Complexity	699.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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