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

• ChemBase ID: 191739
• Molecular Formular: C20H25NO5
• Molecular Mass: 359.4162
• Monoisotopic Mass: 359.17327291
• SMILES: c12C(CC(=O)C3C(=O)CCCC3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCCCC2=O)C)cc2c1OCO2
• InChI: InChI=1S/C20H25NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h9,13-14H,3-8,10-11H2,1-2H3
• InChIKey: LHRYYLLPCVOSQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247649
• PubChem CID: 3840675

CALCULATED PROPERTIES

• Acid pKa: 8.555332
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2322545
• LogD (pH = 7.4): 2.9109592
• Log P: 2.9707007
• Molar Refractivity: 96.0411 cm^3
• Polarizability: 37.56881 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers & Tautomers
• Classification: Rare Derivatives of Natural Compounds