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Dofequidar - ≥98%, high purity , CAS No.129716-58-1
Basic Description
Specifications & Purity
≥98%
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Diphenylmethanes
Intermediate Tree Nodes
Not available
Direct Parent
Diphenylmethanes
Alternative Parents
Quinolines and derivatives Phenylacetamides Alkyl aryl ethers N-alkylpiperazines Pyridines and derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Amino acids and derivatives Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
Diphenylmethane - Quinoline - Phenylacetamide - Alkyl aryl ether - N-alkylpiperazine - 1,4-diazinane - Piperazine - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Secondary alcohol - Amino acid or derivatives - Carboxamide group - 1,2-aminoalcohol - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Amine - Organopnictogen compound - Organic oxide - Aromatic heteropolycyclic compound
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
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.
Associated Targets(non-human)
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
1-[4-(2-hydroxy-3-quinolin-5-yloxypropyl)piperazin-1-yl]-2,2-diphenylethanone
INCHI
InChI=1S/C30H31N3O3/c34-25(22-36-28-15-7-14-27-26(28)13-8-16-31-27)21-32-17-19-33(20-18-32)30(35)29(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,25,29,34H,17-22H2
InChIKey
KLWUUPVJTLHYIM-UHFFFAOYSA-N
Smiles
C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5
Isomeric SMILES
C1CN(CCN1CC(COC2=CC=CC3=C2C=CC=N3)O)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5
PubChem CID
213040
Molecular Weight
481.6
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
481.600 g/mol
XLogP3
4.100
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
8
Exact Mass
481.237 Da
Monoisotopic Mass
481.237 Da
Topological Polar Surface Area
65.900 Ų
Heavy Atom Count
36
Formal Charge
0
Complexity
652.000
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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