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

• ChemBase ID: 187816
• Molecular Formular: C20H27NO4
• Molecular Mass: 345.43268
• Monoisotopic Mass: 345.19400835
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCC=C(C)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCC=C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H27NO4/c1-13(2)6-5-7-15(22)11-16-18-14(8-9-21(16)3)10-17-19(20(18)23-4)25-12-24-17/h6,10,16H,5,7-9,11-12H2,1-4H3
• InChIKey: ZNKHGLPRSPFOGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243726
• PubChem CID: 3739370

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 2.0010166
• LogD (pH = 7.4): 3.3142788
• Log P: 3.4401634
• Molar Refractivity: 97.9742 cm^3
• Polarizability: 37.95592 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 18.292006
• H Acceptors: 5

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds