methyl 4-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-amido]benzoate

• ChemBase ID: 225417
• Molecular Formular: C22H22N2O4
• Molecular Mass: 378.42108
• Monoisotopic Mass: 378.15795719
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)c1cn(CC(C)C)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O4/c1-14(2)12-24-13-19(17-6-4-5-7-18(17)21(24)26)20(25)23-16-10-8-15(9-11-16)22(27)28-3/h4-11,13-14H,12H2,1-3H3,(H,23,25)
• InChIKey: GYLRWDMTMNJJRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[2-(2-methylpropyl)-1-oxo-1,2-dihydroisoquinoline-4-amido]benzoate
• IUPAC Traditional name: methyl 4-[2-(2-methylpropyl)-1-oxoisoquinoline-4-amido]benzoate

Database IDs

• PubChem SID: 164281327
• PubChem CID: 56763619

CALCULATED PROPERTIES

• Acid pKa: 13.049545
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.721075
• LogD (pH = 7.4): 3.721074
• Log P: 3.721075
• Molar Refractivity: 108.3785 cm^3
• Polarizability: 40.358986 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds