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

• ChemBase ID: 224742
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C20H20N2O3/c1-22-13-18(16-5-3-4-6-17(16)20(22)24)19(23)21-12-11-14-7-9-15(25-2)10-8-14/h3-10,13H,11-12H2,1-2H3,(H,21,23)
• InChIKey: RHJBQHVLWVKYOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280652
• PubChem CID: 52905264

CALCULATED PROPERTIES

• Acid pKa: 15.123037
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3111632
• LogD (pH = 7.4): 2.3111892
• Log P: 2.3111894
• Molar Refractivity: 96.8814 cm^3
• Polarizability: 36.621708 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