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

• ChemBase ID: 228031
• Molecular Formular: C22H22N2O7
• Molecular Mass: 426.41928
• Monoisotopic Mass: 426.14270105
• SMILES: n1(c(=O)c2c(c(c1)C(=O)NCC(=O)OC)cccc2)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COC(=O)CNC(=O)c1cn(c2cc(OC)c(c(c2)OC)OC)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H22N2O7/c1-28-17-9-13(10-18(29-2)20(17)31-4)24-12-16(21(26)23-11-19(25)30-3)14-7-5-6-8-15(14)22(24)27/h5-10,12H,11H2,1-4H3,(H,23,26)
• InChIKey: ZQWDGKCRBBSXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283941
• PubChem CID: 71755150

CALCULATED PROPERTIES

• Acid pKa: 11.934531
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2645459
• LogD (pH = 7.4): 1.2645372
• Log P: 1.2645484
• Molar Refractivity: 111.0715 cm^3
• Polarizability: 42.678852 Å^3
• Polar Surface Area: 103.4 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds