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

• ChemBase ID: 227184
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(cn(c(=O)c2c1cccc2)CCOC)C(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: COCCn1cc(C(=O)Nc2ccc3c(c2)OCO3)c2c(c1=O)cccc2
• InChI: InChI=1S/C20H18N2O5/c1-25-9-8-22-11-16(14-4-2-3-5-15(14)20(22)24)19(23)21-13-6-7-17-18(10-13)27-12-26-17/h2-7,10-11H,8-9,12H2,1H3,(H,21,23)
• InChIKey: USABUPYQHAYIQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283094
• PubChem CID: 71754316

CALCULATED PROPERTIES

• Acid pKa: 13.807507
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.049553
• LogD (pH = 7.4): 2.0495527
• Log P: 2.049553
• Molar Refractivity: 99.4194 cm^3
• Polarizability: 37.28541 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