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

• ChemBase ID: 187821
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c12C(CC(=O)c3c(OC)cccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccccc2OC)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO5/c1-22-9-8-13-10-18-20(27-12-26-18)21(25-3)19(13)15(22)11-16(23)14-6-4-5-7-17(14)24-2/h4-7,10,15H,8-9,11-12H2,1-3H3
• InChIKey: GSUMNTBYBWCWDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243731
• PubChem CID: 3721378

CALCULATED PROPERTIES

• Acid pKa: 14.921347
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.6326189
• LogD (pH = 7.4): 2.7233908
• Log P: 2.7914243
• Molar Refractivity: 100.8749 cm^3
• Polarizability: 39.24966 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds