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

• ChemBase ID: 190333
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c12c(c(c3c(c1OC)OCO3)C(=O)/C=C/c1cc(OC)ccc1)CCN(C2)C
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C22H23NO5/c1-23-10-9-16-17(12-23)20(26-3)22-21(27-13-28-22)19(16)18(24)8-7-14-5-4-6-15(11-14)25-2/h4-8,11H,9-10,12-13H2,1-3H3/b8-7+
• InChIKey: BUWJLRIUMCZMTR-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246243
• PubChem CID: 6109780

CALCULATED PROPERTIES

• Acid pKa: 16.309904
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.4635272
• LogD (pH = 7.4): 3.157098
• Log P: 3.1795015
• Molar Refractivity: 107.4226 cm^3
• Polarizability: 40.91687 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds