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

• ChemBase ID: 187882
• Molecular Formular: C22H25NO6
• Molecular Mass: 399.437
• Monoisotopic Mass: 399.16818753
• SMILES: c12C(CC(=O)c3c(cc(cc3)OC)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C22H25NO6/c1-23-8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-17(24)15-6-5-14(25-2)10-18(15)26-3/h5-6,9-10,16H,7-8,11-12H2,1-4H3
• InChIKey: XLYTXBDSZFRHDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243792
• PubChem CID: 3728579

CALCULATED PROPERTIES

• Acid pKa: 15.104356
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.5238637
• LogD (pH = 7.4): 2.5730152
• Log P: 2.6337528
• Molar Refractivity: 107.3381 cm^3
• Polarizability: 41.781223 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds