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

• ChemBase ID: 226652
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(cn(c(=O)c2c1cccc2)c1cc2c(OCO2)cc1)C(=O)NCC(C)C
• Canonical SMILES: CC(CNC(=O)c1cn(c2ccc3c(c2)OCO3)c(=O)c2c1cccc2)C
• InChI: InChI=1S/C21H20N2O4/c1-13(2)10-22-20(24)17-11-23(21(25)16-6-4-3-5-15(16)17)14-7-8-18-19(9-14)27-12-26-18/h3-9,11,13H,10,12H2,1-2H3,(H,22,24)
• InChIKey: WFOBJKBXXJIYNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282562
• PubChem CID: 71753810

CALCULATED PROPERTIES

• Acid pKa: 14.781835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9811761
• LogD (pH = 7.4): 2.981221
• Log P: 2.9812214
• Molar Refractivity: 100.3393 cm^3
• Polarizability: 38.59596 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds