1-(2,5-dimethylfuran-3-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: 187891
• Molecular Formular: C20H23NO5
• Molecular Mass: 357.40032
• Monoisotopic Mass: 357.15762284
• SMILES: c12C(CC(=O)c3c(oc(c3)C)C)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cc(oc2C)C)C)cc2c1OCO2
• InChI: InChI=1S/C20H23NO5/c1-11-7-14(12(2)26-11)16(22)9-15-18-13(5-6-21(15)3)8-17-19(20(18)23-4)25-10-24-17/h7-8,15H,5-6,9-10H2,1-4H3
• InChIKey: DGZCKPQWLQDRAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243801
• PubChem CID: 3718419

CALCULATED PROPERTIES

• Acid pKa: 14.717344
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4907413
• LogD (pH = 7.4): 2.4419842
• Log P: 2.4884636
• Molar Refractivity: 97.2245 cm^3
• Polarizability: 37.14973 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