N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase ID: 598609
• Molecular Formular: C30H32N4O2S2
• Molecular Mass: 544.73068
• Monoisotopic Mass: 544.19666828
• SMILES: c1(C(=O)N(Cc2c(nc3c(c2)ccc(c3)SC)N(Cc2cscc2)C)C2CC2)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cc2CCCCc2[nH]c1=O)C1CC1)N(Cc1cscc1)C
• InChI: InChI=1S/C30H32N4O2S2/c1-33(16-19-11-12-38-18-19)28-22(13-21-7-10-24(37-2)15-27(21)31-28)17-34(23-8-9-23)30(36)25-14-20-5-3-4-6-26(20)32-29(25)35/h7,10-15,18,23H,3-6,8-9,16-17H2,1-2H3,(H,32,35)
• InChIKey: FSBYPPTWSMLXDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-({2-[methyl(thiophen-3-ylmethyl)amino]-7-(methylsulfanyl)quinolin-3-yl}methyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• Synonyms: N-cyclopropyl-N-{[2-[methyl(3-thienylmethyl)amino]-7-(methylthio)-3-quinolinyl]methyl}-2-oxo-1,2,5,6,7,8-hexahydro-3-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.963303
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2379446
• LogD (pH = 7.4): 5.374471
• Log P: 5.3766394
• Molar Refractivity: 158.1236 cm^3
• Polarizability: 60.41188 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.47
• LOG S: -7.51
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 7