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

• ChemBase ID: 187799
• Molecular Formular: C26H39NO4
• Molecular Mass: 429.59216
• Monoisotopic Mass: 429.28790873
• SMILES: c12C(CC(=O)C3CCCCCCCCCCC3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)C2CCCCCCCCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C26H39NO4/c1-27-15-14-20-16-23-25(31-18-30-23)26(29-2)24(20)21(27)17-22(28)19-12-10-8-6-4-3-5-7-9-11-13-19/h16,19,21H,3-15,17-18H2,1-2H3
• InChIKey: URAXPBQLFVGQED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243709
• PubChem CID: 5096230

CALCULATED PROPERTIES

• Acid pKa: 18.174278
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8392997
• LogD (pH = 7.4): 6.172248
• Log P: 6.305396
• Molar Refractivity: 122.9539 cm^3
• Polarizability: 48.517246 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds