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

• ChemBase ID: 119085
• Molecular Formular: C17H21NO5
• Molecular Mass: 319.35234
• Monoisotopic Mass: 319.14197278
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC(=O)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C17H21NO5/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14/h7,13H,4-6,8-9H2,1-3H3
• InChIKey: QJPOLHYFCZTYBZ-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}pentane-2,4-dione
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}pentane-2,4-dione
• Synonyms: 1-(4-methoxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione

Database IDs

• PubChem SID: 162107386
• PubChem CID: 3757375

CALCULATED PROPERTIES

• Acid pKa: 8.913323
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0635064
• LogD (pH = 7.4): 1.7097186
• Log P: 1.7463359
• Molar Refractivity: 84.0409 cm^3
• Polarizability: 32.784195 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true