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

• ChemBase ID: 189622
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: c12C(CC(=O)c3c(cc(cc3)C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2C)C)C)cc2c1OCO2
• InChI: InChI=1S/C22H25NO4/c1-13-5-6-16(14(2)9-13)18(24)11-17-20-15(7-8-23(17)3)10-19-21(22(20)25-4)27-12-26-19/h5-6,9-10,17H,7-8,11-12H2,1-4H3
• InChIKey: NSRIASSFWODPJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245532
• PubChem CID: 3497402

CALCULATED PROPERTIES

• Acid pKa: 15.635534
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5800176
• LogD (pH = 7.4): 3.8610156
• Log P: 3.9759383
• Molar Refractivity: 104.4941 cm^3
• Polarizability: 40.250175 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds