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

• ChemBase ID: 224544
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C19H18N2O3/c1-21-12-17(15-5-3-4-6-16(15)19(21)23)18(22)20-11-13-7-9-14(24-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,20,22)
• InChIKey: VMEYJUUOJLTZCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280454
• PubChem CID: 6624925

CALCULATED PROPERTIES

• Acid pKa: 14.889213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0225139
• LogD (pH = 7.4): 2.0225282
• Log P: 2.0225284
• Molar Refractivity: 92.1264 cm^3
• Polarizability: 34.77871 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds