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

• ChemBase ID: 187839
• Molecular Formular: C21H27NO4
• Molecular Mass: 357.44338
• Monoisotopic Mass: 357.19400835
• SMILES: c12C(CC(=O)C3CC=C(CC3)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCC(=CC2)C)C)cc2c1OCO2
• InChI: InChI=1S/C21H27NO4/c1-13-4-6-14(7-5-13)17(23)11-16-19-15(8-9-22(16)2)10-18-20(21(19)24-3)26-12-25-18/h4,10,14,16H,5-9,11-12H2,1-3H3
• InChIKey: XPECFPNIEZESQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243749
• PubChem CID: 3804977

CALCULATED PROPERTIES

• Acid pKa: 18.125359
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.0286105
• LogD (pH = 7.4): 3.379313
• Log P: 3.5194237
• Molar Refractivity: 100.7465 cm^3
• Polarizability: 39.069794 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds