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

• ChemBase ID: 187685
• Molecular Formular: C27H41NO4
• Molecular Mass: 443.61874
• Monoisotopic Mass: 443.3035588
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)CC(=O)CC1CCCCCCCCCCC1
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)CC2CCCCCCCCCCC2)C)cc2c1OCO2
• InChI: InChI=1S/C27H41NO4/c1-28-15-14-21-17-24-26(32-19-31-24)27(30-2)25(21)23(28)18-22(29)16-20-12-10-8-6-4-3-5-7-9-11-13-20/h17,20,23H,3-16,18-19H2,1-2H3
• InChIKey: RUWMEGLSJPCIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclododecyl-3-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}propan-2-one
• IUPAC Traditional name: 1-cyclododecyl-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: 164243595
• PubChem CID: 4362573

CALCULATED PROPERTIES

• Acid pKa: 18.304405
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.11131
• LogD (pH = 7.4): 6.3822665
• Log P: 6.4939976
• Molar Refractivity: 127.529 cm^3
• Polarizability: 50.359394 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds