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

• ChemBase ID: 190206
• Molecular Formular: C22H25NO4
• Molecular Mass: 367.4382
• Monoisotopic Mass: 367.17835829
• SMILES: c12C(CC(=O)c3ccc(cc3)CC)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc(cc2)CC)C)cc2c1OCO2
• InChI: InChI=1S/C22H25NO4/c1-4-14-5-7-15(8-6-14)18(24)12-17-20-16(9-10-23(17)2)11-19-21(22(20)25-3)27-13-26-19/h5-8,11,17H,4,9-10,12-13H2,1-3H3
• InChIKey: PFVHWLQZPXIAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246116
• PubChem CID: 3730474

CALCULATED PROPERTIES

• Acid pKa: 15.519418
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.516502
• LogD (pH = 7.4): 3.7934592
• Log P: 3.9070854
• Molar Refractivity: 104.0539 cm^3
• Polarizability: 40.32566 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds