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

• ChemBase ID: 189481
• Molecular Formular: C18H23NO6
• Molecular Mass: 349.37832
• Monoisotopic Mass: 349.15253746
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(=O)CC1N(C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C18H23NO6/c1-4-23-15(21)9-12(20)8-13-16-11(5-6-19(13)2)7-14-17(18(16)22-3)25-10-24-14/h7,13H,4-6,8-10H2,1-3H3
• InChIKey: UHJAJKYQIGMBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-oxobutanoate
• IUPAC Traditional name: ethyl 4-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-oxobutanoate

Database IDs

• PubChem SID: 164245391
• PubChem CID: 3797073

CALCULATED PROPERTIES

• Acid pKa: 10.454962
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.93356603
• LogD (pH = 7.4): 2.0742002
• Log P: 1.9194124
• Molar Refractivity: 90.0075 cm^3
• Polarizability: 35.34271 Å^3
• Polar Surface Area: 74.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds