1,3-diethyl 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propanedioate

• ChemBase ID: 214996
• Molecular Formular: C19H25NO7
• Molecular Mass: 379.4043
• Monoisotopic Mass: 379.16310215
• SMILES: c12C(C(C(=O)OCC)C(=O)OCC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: CCOC(=O)C(C1N(C)CCc2c1c(OC)c1c(c2)OCO1)C(=O)OCC
• InChI: InChI=1S/C19H25NO7/c1-5-24-18(21)14(19(22)25-6-2)15-13-11(7-8-20(15)3)9-12-16(17(13)23-4)27-10-26-12/h9,14-15H,5-8,10H2,1-4H3
• InChIKey: HBKBZHSYRLAIKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270906
• PubChem CID: 16405652

CALCULATED PROPERTIES

• Acid pKa: 16.472746
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.65035355
• LogD (pH = 7.4): 1.8446268
• Log P: 1.9349393
• Molar Refractivity: 95.9217 cm^3
• Polarizability: 37.904392 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds