2,3-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide

• ChemBase ID: 410941
• Molecular Formular: C35H41N5O3
• Molecular Mass: 579.73174
• Monoisotopic Mass: 579.3209402
• SMILES: c12[nH]c(c(c2cccc1C(=O)N(Cc1c(nc2c(c1)cc1c(c2)CCC1)N1CCOCC1)CCCN1C(=O)CCC1)C)C
• Canonical SMILES: O=C1CCCN1CCCN(C(=O)c1cccc2c1[nH]c(c2C)C)Cc1cc2cc3CCCc3cc2nc1N1CCOCC1
• InChI: InChI=1S/C35H41N5O3/c1-23-24(2)36-33-29(23)9-4-10-30(33)35(42)40(14-6-13-38-12-5-11-32(38)41)22-28-20-27-19-25-7-3-8-26(25)21-31(27)37-34(28)39-15-17-43-18-16-39/h4,9-10,19-21,36H,3,5-8,11-18,22H2,1-2H3
• InChIKey: ILRYPSGTIPLFHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide
• IUPAC Traditional name: 2,3-dimethyl-N-{[2-(morpholin-4-yl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indole-7-carboxamide
• Synonyms: 2,3-dimethyl-N-{[2-(4-morpholinyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.081356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4680834
• LogD (pH = 7.4): 4.9763713
• Log P: 4.989299
• Molar Refractivity: 171.4899 cm^3
• Polarizability: 66.429436 Å^3
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.9
• LOG S: -7.95
• Polar Surface Area: 81.77 Å^2
• Rotatable Bonds: 8