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

• ChemBase ID: 187838
• Molecular Formular: C23H27NO7
• Molecular Mass: 429.46298
• Monoisotopic Mass: 429.17875221
• SMILES: c12C(CC(=O)c3cc(c(c(c3)OC)OC)OC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C23H27NO7/c1-24-7-6-13-8-19-22(31-12-30-19)23(29-5)20(13)15(24)11-16(25)14-9-17(26-2)21(28-4)18(10-14)27-3/h8-10,15H,6-7,11-12H2,1-5H3
• InChIKey: PEZFLDMRXZNYNN-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-(3,4,5-trimethoxyphenyl)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-(3,4,5-trimethoxyphenyl)ethanone

Database IDs

• PubChem SID: 164243748
• PubChem CID: 3733302

CALCULATED PROPERTIES

• Acid pKa: 15.304242
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.3134753
• LogD (pH = 7.4): 2.4074514
• Log P: 2.4760816
• Molar Refractivity: 113.8013 cm^3
• Polarizability: 44.319447 Å^3
• Polar Surface Area: 75.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds