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

• ChemBase ID: 226783
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(cn(c(=O)c2c1cccc2)c1cc2c(OCO2)cc1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1cn(c2ccc3c(c2)OCO3)c(=O)c2c1cccc2
• InChI: InChI=1S/C20H18N2O5/c1-25-9-8-21-19(23)16-11-22(20(24)15-5-3-2-4-14(15)16)13-6-7-17-18(10-13)27-12-26-17/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)
• InChIKey: XWQUZRLDSXMTFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282693
• PubChem CID: 71753935

CALCULATED PROPERTIES

• Acid pKa: 14.579335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6899334
• LogD (pH = 7.4): 1.6899427
• Log P: 1.6899428
• Molar Refractivity: 97.6386 cm^3
• Polarizability: 37.47084 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds