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

• ChemBase ID: 226524
• Molecular Formular: C21H20N2O4
• Molecular Mass: 364.3945
• Monoisotopic Mass: 364.14230713
• SMILES: c1(cn(c(=O)c2c1cccc2)CC(C)C)C(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: CC(Cn1cc(C(=O)Nc2ccc3c(c2)OCO3)c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H20N2O4/c1-13(2)10-23-11-17(15-5-3-4-6-16(15)21(23)25)20(24)22-14-7-8-18-19(9-14)27-12-26-18/h3-9,11,13H,10,12H2,1-2H3,(H,22,24)
• InChIKey: IMCRNAGRJVKCOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282434
• PubChem CID: 71753689

CALCULATED PROPERTIES

• Acid pKa: 13.807605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3408315
• LogD (pH = 7.4): 3.3408313
• Log P: 3.3408315
• Molar Refractivity: 102.1201 cm^3
• Polarizability: 38.40778 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