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

• ChemBase ID: 227016
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(cn(c(=O)c2c1cccc2)c1cc2c(OCO2)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cn(c2ccc3c(c2)OCO3)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C20H18N2O4/c1-12(2)21-19(23)16-10-22(20(24)15-6-4-3-5-14(15)16)13-7-8-17-18(9-13)26-11-25-17/h3-10,12H,11H2,1-2H3,(H,21,23)
• InChIKey: UZEDRYYABCOQJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282926
• PubChem CID: 71754157

CALCULATED PROPERTIES

• Acid pKa: 14.625518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.510283
• LogD (pH = 7.4): 2.510301
• Log P: 2.5103014
• Molar Refractivity: 95.7625 cm^3
• Polarizability: 36.757538 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