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

• ChemBase ID: 221074
• Molecular Formular: C27H26N2O4
• Molecular Mass: 442.50634
• Monoisotopic Mass: 442.18925732
• SMILES: c12C(CC(=O)c3cc(/C=C/c4ncccc4)ccc3)N(CCc2cc2c(c1OC)OCO2)C
• Canonical SMILES: COc1c2c(CCN(C2CC(=O)c2cccc(c2)/C=C/c2ccccn2)C)cc2c1OCO2
• InChI: InChI=1S/C27H26N2O4/c1-29-13-11-20-15-24-26(33-17-32-24)27(31-2)25(20)22(29)16-23(30)19-7-5-6-18(14-19)9-10-21-8-3-4-12-28-21/h3-10,12,14-15,22H,11,13,16-17H2,1-2H3/b10-9+
• InChIKey: QFGJBGZVVRNWQO-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}ethan-1-one
• IUPAC Traditional name: 2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}-1-{3-[(E)-2-(pyridin-2-yl)ethenyl]phenyl}ethanone

Database IDs

• PubChem SID: 164276984
• PubChem CID: 16649397

CALCULATED PROPERTIES

• Acid pKa: 15.34464
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.908084
• LogD (pH = 7.4): 4.202371
• Log P: 4.304925
• Molar Refractivity: 127.2625 cm^3
• Polarizability: 49.0073 Å^3
• Polar Surface Area: 60.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds