Modipafant - ≥99% , CAS No.122957-06-6

CAS: 122957-06-6 Cat. No.: M1050278 분자식: C₃₄H₂₉ClN₆O₃ 분자량: 605.100

등급 & 순도 ≥99%

Storage

Room temperature

사양

사양 및 순도

≥99%

보관 조건

Room temperature

순수함

≥99%

이름과 식별자

정식 스마일

CCOC(=O)C1=C(NC(=C([C@H]1C2=CC=CC=C2Cl)C(=O)NC3=CC=CC=N3)C)C4=CC=C(C=C4)N5C(=NC6=C5C=CN=C6)C

IUPAC Name

ethyl (4R)-4-(2-chlorophenyl)-6-methyl-2-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)phenyl]-5-(pyridin-2-ylcarbamoyl)-1,4-dihydropyridine-3-carboxylate

InChIKey

ODRYSCQFUGFOSU-SSEXGKCCSA-N

INCHI

1S/C34H29ClN6O3/c1-4-44-34(43)31-30(24-9-5-6-10-25(24)35)29(33(42)40-28-11-7-8-17-37-28)20(2)38-32(31)22-12-14-23(15-13-22)41-21(3)39-26-19-36-18-16-27(26)41/h5-19,30,38H,4H2,1-3H3,(H,37,40,42)/t30-/m1/s1

분자량

605.100

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • 분류 Cinnamic acids and derivatives
      • Subclass Cinnamic acid esters

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• 분류: Cinnamic acids and derivatives
• Subclass: Cinnamic acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Cinnamic acid esters
• Alternative Parents: Phenylimidazoles Imidazo-[4,5-c]pyridines Dihydropyridinecarboxylic acids and derivatives N-arylamides Chlorobenzenes Aryl chlorides N-substituted imidazoles Imidolactams Vinylogous amides Heteroaromatic compounds Enoate esters Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Enamines Organic oxides Organochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Cinnamic acid ester - 1-phenylimidazole - Imidazo-[4,5-c]pyridine - Imidazopyridine - Dihydropyridinecarboxylic acid derivative - N-arylamide - Dihydropyridine - Halobenzene - Chlorobenzene - Hydropyridine - Imidolactam - Benzenoid - Aryl chloride - N-substituted imidazole - Pyridine - Aryl halide - Monocyclic benzene moiety - Azole - Heteroaromatic compound - Vinylogous amide - Imidazole - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid ester - Secondary amine - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Enamine - Azacycle - Secondary aliphatic amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid.
• 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

화학 및 물리적 특성

• 분자량: 605.100 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 604.199 Da
• Monoisotopic Mass: 604.199 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1120.000
• 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: 1