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

• ChemBase ID: 189723
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: c12C(CC(=O)c3c(cc(cc3)OC)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2O)OC)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO6/c1-22-7-6-12-8-18-20(28-11-27-18)21(26-3)19(12)15(22)10-17(24)14-5-4-13(25-2)9-16(14)23/h4-5,8-9,15,23H,6-7,10-11H2,1-3H3
• InChIKey: HJGRGXQETQJTGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245633
• PubChem CID: 3566255

CALCULATED PROPERTIES

• Acid pKa: 6.5824575
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.0222712
• LogD (pH = 7.4): 3.0763073
• Log P: 3.1378589
• Molar Refractivity: 102.8558 cm^3
• Polarizability: 39.87532 Å^3
• Polar Surface Area: 77.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds