(2E)-3-(2,5-dimethoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

• ChemBase ID: 190625
• Molecular Formular: C23H25NO6
• Molecular Mass: 411.4477
• Monoisotopic Mass: 411.16818753
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1c(ccc(c1)OC)OC)CCN(C2)C
• Canonical SMILES: COc1ccc(c(c1)/C=C/C(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C)OC
• InChI: InChI=1S/C23H25NO6/c1-24-10-9-16-17(12-24)21(28-4)23-22(29-13-30-23)20(16)18(25)7-5-14-11-15(26-2)6-8-19(14)27-3/h5-8,11H,9-10,12-13H2,1-4H3/b7-5+
• InChIKey: DYKUMLUGQABQSQ-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,5-dimethoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2,5-dimethoxyphenyl)-1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}prop-2-en-1-one

Database IDs

• PubChem SID: 164246535
• PubChem CID: 5794619

CALCULATED PROPERTIES

• Acid pKa: 15.756021
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.3058894
• LogD (pH = 7.4): 2.9994287
• Log P: 3.0218303
• Molar Refractivity: 113.8858 cm^3
• Polarizability: 43.445763 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds