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ORM-10962 , CAS No.O612554
Basic Description
Synonyms
ORM10962
Specifications & Purity
Moligand™
Grade
Moligand™
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Phenylpropanoids and polyketides
Class
Flavonoids
Subclass
Flavans
Intermediate Tree Nodes
Not available
Direct Parent
Flavans
Alternative Parents
Alpha amino acid amides Diarylethers 1-benzopyrans N-arylamides Alkyl aryl ethers Pyridines and derivatives Piperidines Benzene and substituted derivatives Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Secondary alcohols Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Flavan - Alpha-amino acid amide - Diaryl ether - 1-benzopyran - Benzopyran - Chromane - Alpha-amino acid or derivatives - N-arylamide - Alkyl aryl ether - Benzenoid - Pyridine - Piperidine - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Secondary alcohol - Carboxamide group - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Alcohol - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as flavans. These are compounds containing a flavan moiety, with a structure characterized by a 2-phenyl-3,4-dihydro-2H-1-benzopyran skeleton.
External Descriptors
Not available
Data sources
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.
Names and Identifiers
IUPAC Name
2-(4-hydroxypiperidin-1-yl)-N-[6-[(2-phenyl-3,4-dihydro-2H-chromen-6-yl)oxy]pyridin-3-yl]acetamide
INCHI
InChI=1S/C27H29N3O4/c31-22-12-14-30(15-13-22)18-26(32)29-21-7-11-27(28-17-21)33-23-8-10-25-20(16-23)6-9-24(34-25)19-4-2-1-3-5-19/h1-5,7-8,10-11,16-17,22,24,31H,6,9,12-15,18H2,(H,29,32)
InChIKey
UPGUBLDTYLMRHO-UHFFFAOYSA-N
Smiles
OC1CCN(CC1)CC(=O)Nc1ccc(nc1)Oc1ccc2c(c1)CCC(O2)c1ccccc1
Isomeric SMILES
C1CC2=C(C=CC(=C2)OC3=NC=C(C=C3)NC(=O)CN4CCC(CC4)O)OC1C5=CC=CC=C5
PubChem CID
69016811
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
459.500 g/mol
XLogP3
3.700
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Rotatable Bond Count
6
Exact Mass
459.216 Da
Monoisotopic Mass
459.216 Da
Topological Polar Surface Area
83.900 Ų
Heavy Atom Count
34
Formal Charge
0
Complexity
650.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
1
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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