N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 402233
• Molecular Formular: C24H31N3O4
• Molecular Mass: 425.52064
• Monoisotopic Mass: 425.23145649
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCCOC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCCNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C24H31N3O4/c1-17(2)8-11-26-15-20(23(29)25-10-13-31-3)22(28)21(16-26)24(30)27-12-9-18-6-4-5-7-19(18)14-27/h4-7,15-17H,8-14H2,1-3H3,(H,25,29)
• InChIKey: RQAMHPRWIYNBRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• Synonyms: 5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-N-(2-methoxyethyl)-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.186551
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2167325
• LogD (pH = 7.4): 2.216733
• Log P: 2.216733
• Molar Refractivity: 120.7821 cm^3
• Polarizability: 45.856678 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -5.49
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 6