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

• ChemBase ID: 695545
• Molecular Formular: C25H32N4OS
• Molecular Mass: 436.61278
• Monoisotopic Mass: 436.22968266
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)c1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1sccc1C)Cc1cc2cc3CCCc3cc2nc1N(C)C)C
• InChI: InChI=1S/C25H32N4OS/c1-17-9-12-31-23(17)25(30)29(11-10-27(2)3)16-21-14-20-13-18-7-6-8-19(18)15-22(20)26-24(21)28(4)5/h9,12-15H,6-8,10-11,16H2,1-5H3
• InChIKey: HTDCCNWYEAOXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8540332
• LogD (pH = 7.4): 4.1933746
• Log P: 5.3085003
• Molar Refractivity: 131.0372 cm^3
• Polarizability: 49.988716 Å^3
• Polar Surface Area: 39.68 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: 5.59
• LOG S: -4.36
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5