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

• ChemBase ID: 187763
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCc1cc(c(cc1)O)OC
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCc2ccc(c(c2)OC)O)C)cc2c1OCO2
• InChI: InChI=1S/C23H27NO6/c1-24-9-8-15-11-20-22(30-13-29-20)23(28-3)21(15)17(24)12-16(25)6-4-14-5-7-18(26)19(10-14)27-2/h5,7,10-11,17,26H,4,6,8-9,12-13H2,1-3H3
• InChIKey: UYUWUIMYTRYHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243673
• PubChem CID: 3656734

CALCULATED PROPERTIES

• Acid pKa: 9.946288
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9067241
• LogD (pH = 7.4): 3.2160356
• Log P: 3.3421538
• Molar Refractivity: 111.9127 cm^3
• Polarizability: 43.566505 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds