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

• ChemBase ID: 189118
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CCC(=O)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CCC(=O)C)C)cc2c1OCO2
• InChI: InChI=1S/C18H23NO5/c1-11(20)4-5-13(21)9-14-16-12(6-7-19(14)2)8-15-17(18(16)22-3)24-10-23-15/h8,14H,4-7,9-10H2,1-3H3
• InChIKey: WXLOBOQJDMTYRQ-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}hexane-2,5-dione
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}hexane-2,5-dione

Database IDs

• PubChem SID: 164245028
• PubChem CID: 3355110

CALCULATED PROPERTIES

• Acid pKa: 17.056356
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.87820774
• LogD (pH = 7.4): 1.6507674
• Log P: 1.6789702
• Molar Refractivity: 88.5901 cm^3
• Polarizability: 34.618168 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds