methyl 4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}amino)benzoate

• ChemBase ID: 215592
• Molecular Formular: C20H22N2O5
• Molecular Mass: 370.39908
• Monoisotopic Mass: 370.15287181
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C20H22N2O5/c1-22-9-8-13-10-15-17(27-11-26-15)18(24-2)16(13)19(22)21-14-6-4-12(5-7-14)20(23)25-3/h4-7,10,19,21H,8-9,11H2,1-3H3
• InChIKey: MQFCWLCDSHJWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}amino)benzoate
• IUPAC Traditional name: methyl 4-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}amino)benzoate

Database IDs

• PubChem SID: 164271502
• PubChem CID: 16406166

CALCULATED PROPERTIES

• Acid pKa: 13.675399
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.8952293
• LogD (pH = 7.4): 3.0220647
• Log P: 3.0239472
• Molar Refractivity: 101.1861 cm^3
• Polarizability: 38.56503 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds