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

• ChemBase ID: 187842
• Molecular Formular: C22H25NO5
• Molecular Mass: 383.4376
• Monoisotopic Mass: 383.17327291
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)Cc1c(OC)cccc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)Cc2ccccc2OC)C)cc2c1OCO2
• InChI: InChI=1S/C22H25NO5/c1-23-9-8-15-11-19-21(28-13-27-19)22(26-3)20(15)17(23)12-16(24)10-14-6-4-5-7-18(14)25-2/h4-7,11,17H,8-10,12-13H2,1-3H3
• InChIKey: NTZXVTSTIPJQBD-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-(2-methoxyphenyl)propan-2-one
• IUPAC Traditional name: 1-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-3-(2-methoxyphenyl)propan-2-one

Database IDs

• PubChem SID: 164243752
• PubChem CID: 3674805

CALCULATED PROPERTIES

• Acid pKa: 14.768711
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8624417
• LogD (pH = 7.4): 3.099498
• Log P: 3.2011504
• Molar Refractivity: 105.3308 cm^3
• Polarizability: 41.104954 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds