1-cyclohexyl-N-cyclopropyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 412870
• Molecular Formular: C27H33N3O5
• Molecular Mass: 479.56802
• Monoisotopic Mass: 479.24202117
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CC1)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)C(=O)c1cn(cc(c1=O)C(=O)NC1CC1)C1CCCCC1
• InChI: InChI=1S/C27H33N3O5/c1-34-23-12-17-10-11-29(14-18(17)13-24(23)35-2)27(33)22-16-30(20-6-4-3-5-7-20)15-21(25(22)31)26(32)28-19-8-9-19/h12-13,15-16,19-20H,3-11,14H2,1-2H3,(H,28,32)
• InChIKey: SLUAEGBWZCMAHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-N-cyclopropyl-5-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-cyclohexyl-N-cyclopropyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-oxopyridine-3-carboxamide
• Synonyms: 1-cyclohexyl-N-cyclopropyl-5-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)carbonyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.991366
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6022825
• LogD (pH = 7.4): 2.6022828
• Log P: 2.602283
• Molar Refractivity: 132.4682 cm^3
• Polarizability: 50.60189 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -6.25
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 4