Batefenterol Succinate , CAS No.945905-37-3

CAS: 945905-37-3 Cat. No.: B952827 Formula: C₄₄H₄₈ClN₅O₁₁ Molecular Weight: 858.300

Storage

Room temperature

Specifications

Storage

Room temperature

Action Type

AGONIST

Names and Identifiers

Canonical Smiles

COC1=CC(=C(C=C1CNC[C@@H](C2=C3C=CC(=O)NC3=C(C=C2)O)O)Cl)NC(=O)CCN4CCC(CC4)OC(=O)NC5=CC=CC=C5C6=CC=CC=C6.C(CC(=O)O)C(=O)O

IUPAC Name

butanedioic acid;[1-[3-[2-chloro-4-[[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-5-methoxyanilino]-3-oxopropyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

InChIKey

BDWHLFQPZLPCIZ-XLQCLRHOSA-N

INCHI

1S/C40H42ClN5O7.C4H6O4/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25;5-3(6)1-2-4(7)8/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49);1-2H2,(H,5,6)(H,7,8)/t35-;/m0./s1

Molecular Weight

858.300

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Beta amino acids and derivatives Hydroquinolones Hydroxyquinolines Phenylcarbamic acid esters 8-hydroxyquinolines Hydroquinolines Anilides Methoxyanilines Benzylamines Anisoles Phenylmethylamines Methoxybenzenes N-arylamides Phenoxy compounds Pyridinones Alkyl aryl ethers Chlorobenzenes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Piperidines Fatty acids and conjugates Dicarboxylic acids and derivatives Aryl chlorides Heteroaromatic compounds Carbamate esters Lactams Secondary alcohols Secondary carboxylic acid amides Trialkylamines 1,2-aminoalcohols Dialkylamines Carboxylic acids Azacyclic compounds Organic oxides Organochlorides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols Organic anions
• Molecular Framework: Not available
• Substituents: Biphenyl - Dihydroquinolone - Phenylcarbamic acid ester - Hydroxyquinoline - Beta amino acid or derivatives - 8-hydroxyquinoline - Dihydroquinoline - Quinoline - Anilide - Methoxyaniline - Phenoxy compound - Phenol ether - Phenylmethylamine - Anisole - N-arylamide - Benzylamine - Methoxybenzene - Halobenzene - Chlorobenzene - Aralkylamine - Phenol - 1-hydroxy-2-unsubstituted benzenoid - Pyridinone - Alkyl aryl ether - Aryl chloride - Fatty acid - Aryl halide - Dicarboxylic acid or derivatives - Piperidine - Pyridine - Carbamic acid ester - Heteroaromatic compound - Tertiary aliphatic amine - 1,2-aminoalcohol - Carboxamide group - Lactam - Tertiary amine - Secondary carboxylic acid amide - Amino acid or derivatives - Secondary alcohol - Azacycle - Organoheterocyclic compound - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Ether - Organooxygen compound - Carbonyl group - Organic oxygen compound - Aromatic alcohol - Alcohol - Organic nitrogen compound - Amine - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Chemical and Physical Properties

• Molecular Weight: 858.300 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 13
• Rotatable Bond Count: 17
• Exact Mass: 857.304 Da
• Monoisotopic Mass: 857.304 Da
• Topological Polar Surface Area: 236.000 Ų
• Heavy Atom Count: 61
• Formal Charge: 0
• Complexity: 1320.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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: 2

XLogP3