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

• ChemBase ID: 187649
• Molecular Formular: C26H25NO4
• Molecular Mass: 415.481
• Monoisotopic Mass: 415.17835829
• SMILES: c12C(CC(=O)c3c4c5c(cc3)CCc5ccc4)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2ccc3c4c2cccc4CC3)C)cc2c1OCO2
• InChI: InChI=1S/C26H25NO4/c1-27-11-10-17-12-22-25(31-14-30-22)26(29-2)24(17)20(27)13-21(28)18-9-8-16-7-6-15-4-3-5-19(18)23(15)16/h3-5,8-9,12,20H,6-7,10-11,13-14H2,1-2H3
• InChIKey: NOEKIANUHKEWDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243559
• PubChem CID: 3729119

CALCULATED PROPERTIES

• Acid pKa: 15.30668
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.939206
• LogD (pH = 7.4): 4.339687
• Log P: 4.501689
• Molar Refractivity: 119.1421 cm^3
• Polarizability: 47.034824 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds