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

• ChemBase ID: 187898
• Molecular Formular: C24H29NO5
• Molecular Mass: 411.49076
• Monoisotopic Mass: 411.20457303
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)Cc2ccc(cc2)OC(C)C)C)cc2c1OCO2
• InChI: InChI=1S/C24H29NO5/c1-15(2)30-19-7-5-16(6-8-19)11-18(26)13-20-22-17(9-10-25(20)3)12-21-23(24(22)27-4)29-14-28-21/h5-8,12,15,20H,9-11,13-14H2,1-4H3
• InChIKey: AZRATZTYMNCJJX-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-[4-(propan-2-yloxy)phenyl]propan-2-one
• IUPAC Traditional name: 1-(4-isopropoxyphenyl)-3-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one

Database IDs

• PubChem SID: 164243808
• PubChem CID: 3718423

CALCULATED PROPERTIES

• Acid pKa: 15.371385
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.5515184
• LogD (pH = 7.4): 3.8528373
• Log P: 3.9745336
• Molar Refractivity: 114.4982 cm^3
• Polarizability: 44.7837 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds