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

• ChemBase ID: 187714
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C23H27NO6/c1-24-8-7-15-11-20-22(30-13-29-20)23(28-4)21(15)17(24)12-16(25)9-14-5-6-18(26-2)19(10-14)27-3/h5-6,10-11,17H,7-9,12-13H2,1-4H3
• InChIKey: RHSXACKJDFTASK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243624
• PubChem CID: 3793836

CALCULATED PROPERTIES

• Acid pKa: 15.055468
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 1.6434563
• LogD (pH = 7.4): 2.9275517
• Log P: 3.0434792
• Molar Refractivity: 111.794 cm^3
• Polarizability: 43.63593 Å^3
• Polar Surface Area: 66.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds