N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 226664
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)NCC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CNC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C27H32N2O4/c1-19(2)16-29-17-24(22-6-4-5-7-23(22)26(29)31)25(30)28-18-27(12-14-33-15-13-27)20-8-10-21(32-3)11-9-20/h4-11,17,19H,12-16,18H2,1-3H3,(H,28,30)
• InChIKey: ADOJMLLSUWSHLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2-(2-methylpropyl)-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164282574
• PubChem CID: 71753822

CALCULATED PROPERTIES

• Acid pKa: 15.269475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4758508
• LogD (pH = 7.4): 3.4759488
• Log P: 3.47595
• Molar Refractivity: 129.0446 cm^3
• Polarizability: 49.476124 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds