Example 4 [WO2017202275A1] - Moligand™ , CAS No.E610254

CAS: E610254 Cat. No.: E610254 PubChem CID: 132184577

GRADE & PURITY Moligand™

Storage

Room temperature

Specifications

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Names and Identifiers

• Canonical Smiles: N#Cc1nccc(c1)COc1cc(OCc2cccc(c2Br)c2ccccc2)c(cc1CN1CCCC[C@H]1C(=O)O)Cl
• IUPAC Name: (2S)-1-{[4-({2-bromo-[1,1'-biphenyl]-3-yl}methoxy)-5-chloro-2-[(2-cyanopyridin-4-yl)methoxy]phenyl]methyl}piperidine-2-carboxylic acid
• InChIKey: YYAPLXNCTNGBJO-LJAQVGFWSA-N
• INCHI: 1S/C33H29BrClN3O4/c34-32-24(9-6-10-27(32)23-7-2-1-3-8-23)21-42-31-17-30(41-20-22-12-13-37-26(15-22)18-36)25(16-28(31)35)19-38-14-5-4-11-29(38)33(39)40/h1-3,6-10,12-13,15-17,29H,4-5,11,14,19-21H2,(H,39,40)/t29-/m0/s1
• PubChem CID: 132184577

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Brominated biphenyls L-alpha-amino acids Piperidinecarboxylic acids Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Chlorobenzenes Bromobenzenes Aralkylamines Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Aryl bromides Heteroaromatic compounds Trialkylamines Amino acids Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Brominated biphenyl - Biphenyl - L-alpha-amino acid - Alpha-amino acid or derivatives - Alpha-amino acid - Piperidinecarboxylic acid - Phenoxy compound - Phenylmethylamine - Phenol ether - Benzylamine - Aralkylamine - Halobenzene - Chlorobenzene - Bromobenzene - Alkyl aryl ether - Benzenoid - Pyridine - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Aryl bromide - Heteroaromatic compound - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Azacycle - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organobromide - Organohalogen compound - Carbonyl group - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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.

DOI: 10.1186/s13321-016-0174-y