N-[(4-methoxyphenyl)methyl]-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225638
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(C(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C21H22N2O3/c1-14(2)23-13-19(17-6-4-5-7-18(17)21(23)25)20(24)22-12-15-8-10-16(26-3)11-9-15/h4-11,13-14H,12H2,1-3H3,(H,22,24)
• InChIKey: PWPJWTBKEPKGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: 2-isopropyl-N-[(4-methoxyphenyl)methyl]-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281548
• PubChem CID: 71753418

CALCULATED PROPERTIES

• Acid pKa: 15.005936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.795897
• LogD (pH = 7.4): 2.795911
• Log P: 2.7959113
• Molar Refractivity: 101.2938 cm^3
• Polarizability: 38.4611 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds