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

• ChemBase ID: 386612
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O4/c1-34-16-15-29-18-23(26(32)28-22-11-5-3-2-4-6-12-22)25(31)24(19-29)27(33)30-14-13-20-9-7-8-10-21(20)17-30/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,28,32)
• InChIKey: JROIGQFRSZOAOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187965
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.294222
• LogD (pH = 7.4): 3.2942226
• Log P: 3.2942226
• Molar Refractivity: 132.5761 cm^3
• Polarizability: 50.649548 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.43
• LOG S: -6.13
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 5