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

• ChemBase ID: 190441
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)Cc1ccccc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)Cc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C21H23NO4/c1-22-9-8-15-11-18-20(26-13-25-18)21(24-2)19(15)17(22)12-16(23)10-14-6-4-3-5-7-14/h3-7,11,17H,8-10,12-13H2,1-2H3
• InChIKey: UAQUBVDJCANJBN-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}-3-phenylpropan-2-one
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-phenylpropan-2-one

Database IDs

• PubChem SID: 164246351
• PubChem CID: 3483694

CALCULATED PROPERTIES

• Acid pKa: 15.480281
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9315145
• LogD (pH = 7.4): 3.2360227
• Log P: 3.3588216
• Molar Refractivity: 98.8676 cm^3
• Polarizability: 38.581486 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