N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide

• ChemBase ID: 440138
• Molecular Formular: C28H29N3O2S
• Molecular Mass: 471.61376
• Monoisotopic Mass: 471.19804818
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)c1sccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccs1)Cc1cc2cc3CCCc3cc2nc1N(C)C
• InChI: InChI=1S/C28H29N3O2S/c1-30(2)27-23(15-22-14-20-6-4-7-21(20)16-25(22)29-27)18-31(28(32)26-8-5-13-34-26)17-19-9-11-24(33-3)12-10-19/h5,8-16H,4,6-7,17-18H2,1-3H3
• InChIKey: VFEZFRSUXYXAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
• Synonyms: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(4-methoxybenzyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7426887
• LogD (pH = 7.4): 6.3265104
• Log P: 6.343236
• Molar Refractivity: 139.0527 cm^3
• Polarizability: 53.28775 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.65
• LOG S: -6.54
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 5