N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 681743
• Molecular Formular: C26H31N3O3
• Molecular Mass: 433.54264
• Monoisotopic Mass: 433.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCC1CCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCc2c(C1)cccc2)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C26H31N3O3/c30-24-22(25(31)27-14-18-6-2-1-3-7-18)16-29(21-10-11-21)17-23(24)26(32)28-13-12-19-8-4-5-9-20(19)15-28/h4-5,8-9,16-18,21H,1-3,6-7,10-15H2,(H,27,31)
• InChIKey: CDVZJPKLHIWGBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.268487
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2326376
• LogD (pH = 7.4): 3.2326381
• Log P: 3.2326381
• Molar Refractivity: 124.2726 cm^3
• Polarizability: 47.383408 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -6.75
• Polar Surface Area: 71.41 Å^2
• Rotatable Bonds: 5