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

• ChemBase ID: 187908
• Molecular Formular: C18H23NO4
• Molecular Mass: 317.37952
• Monoisotopic Mass: 317.16270822
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)C=C(C)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C=C(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H23NO4/c1-11(2)7-13(20)9-14-16-12(5-6-19(14)3)8-15-17(18(16)21-4)23-10-22-15/h7-8,14H,5-6,9-10H2,1-4H3
• InChIKey: JZPPXPNANAVQCK-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}-4-methylpent-3-en-2-one
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-4-methylpent-3-en-2-one

Database IDs

• PubChem SID: 164243818
• PubChem CID: 3333281

CALCULATED PROPERTIES

• Acid pKa: 18.475128
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.515522
• LogD (pH = 7.4): 2.7960124
• Log P: 2.9107711
• Molar Refractivity: 88.7489 cm^3
• Polarizability: 34.27632 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