N-(2H-1,3-benzodioxol-5-yl)-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase ID: 227207
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(cn(c(=O)c2c1cccc2)C(C)C)C(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cn(C(C)C)c(=O)c2c1cccc2)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18N2O4/c1-12(2)22-10-16(14-5-3-4-6-15(14)20(22)24)19(23)21-13-7-8-17-18(9-13)26-11-25-17/h3-10,12H,11H2,1-2H3,(H,21,23)
• InChIKey: NRSWDJUERYOIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-1-oxo-2-(propan-2-yl)-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-isopropyl-1-oxoisoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164283117
• PubChem CID: 71754339

CALCULATED PROPERTIES

• Acid pKa: 13.807309
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8699112
• LogD (pH = 7.4): 2.8699112
• Log P: 2.8699114
• Molar Refractivity: 97.5433 cm^3
• Polarizability: 36.56993 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds