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

• ChemBase ID: 187942
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c12C(CC(=O)c3c(ccc(c3)C)O)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc(C)ccc2O)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO5/c1-12-4-5-16(23)14(8-12)17(24)10-15-19-13(6-7-22(15)2)9-18-20(21(19)25-3)27-11-26-18/h4-5,8-9,15,23H,6-7,10-11H2,1-3H3
• InChIKey: RJDKRLSVCCSWTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243852
• PubChem CID: 3730427

CALCULATED PROPERTIES

• Acid pKa: 10.478136
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.630137
• LogD (pH = 7.4): 3.737366
• Log P: 3.8089516
• Molar Refractivity: 101.4338 cm^3
• Polarizability: 39.102493 Å^3
• Polar Surface Area: 68.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds