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

• ChemBase ID: 187718
• Molecular Formular: C18H19NO5
• Molecular Mass: 329.34716
• Monoisotopic Mass: 329.12632271
• SMILES: c12C(CC(=O)c3occc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccco2)C)cc2c1OCO2
• InChI: InChI=1S/C18H19NO5/c1-19-6-5-11-8-15-17(24-10-23-15)18(21-2)16(11)12(19)9-13(20)14-4-3-7-22-14/h3-4,7-8,12H,5-6,9-10H2,1-2H3
• InChIKey: LIPLYILYLZINQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243628
• PubChem CID: 3792902

CALCULATED PROPERTIES

• Acid pKa: 13.660066
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0671837
• LogD (pH = 7.4): 1.9688023
• Log P: 2.0093422
• Molar Refractivity: 86.8026 cm^3
• Polarizability: 33.630665 Å^3
• Polar Surface Area: 61.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds