methyl 2-{[2-(2H-1,3-benzodioxol-5-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]formamido}acetate

• ChemBase ID: 226515
• Molecular Formular: C20H16N2O6
• Molecular Mass: 380.35084
• Monoisotopic Mass: 380.10083624
• SMILES: c1(cn(c(=O)c2c1cccc2)c1cc2c(OCO2)cc1)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(c2ccc3c(c2)OCO3)c(=O)c2c1cccc2
• InChI: InChI=1S/C20H16N2O6/c1-26-18(23)9-21-19(24)15-10-22(20(25)14-5-3-2-4-13(14)15)12-6-7-16-17(8-12)28-11-27-16/h2-8,10H,9,11H2,1H3,(H,21,24)
• InChIKey: QNUKIHSTDLZETB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[2-(2H-1,3-benzodioxol-5-yl)-1-oxo-1,2-dihydroisoquinolin-4-yl]formamido}acetate
• IUPAC Traditional name: methyl 2-{[2-(2H-1,3-benzodioxol-5-yl)-1-oxoisoquinolin-4-yl]formamido}acetate

Database IDs

• PubChem SID: 164282425
• PubChem CID: 71753680

CALCULATED PROPERTIES

• Acid pKa: 11.947276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3607932
• LogD (pH = 7.4): 1.3607848
• Log P: 1.3607957
• Molar Refractivity: 97.4488 cm^3
• Polarizability: 37.583054 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds