N-[(3,4-dimethoxyphenyl)methyl]-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 225487
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)NCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CNC(=O)c2cn(C(C)C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C22H24N2O4/c1-14(2)24-13-18(16-7-5-6-8-17(16)22(24)26)21(25)23-12-15-9-10-19(27-3)20(11-15)28-4/h5-11,13-14H,12H2,1-4H3,(H,23,25)
• InChIKey: MLQCMHZMZZKFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-2-isopropyl-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281397
• PubChem CID: 56763681

CALCULATED PROPERTIES

• Acid pKa: 14.882066
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6382258
• LogD (pH = 7.4): 2.6382399
• Log P: 2.63824
• Molar Refractivity: 107.757 cm^3
• Polarizability: 40.983665 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds