7,8-dimethoxy-2-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-1,2-dihydrophthalazin-1-one

• ChemBase ID: 225693
• Molecular Formular: C23H22N4O4
• Molecular Mass: 418.44518
• Monoisotopic Mass: 418.1641052
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)Cn2c(=O)c3c(c(ccc3cn2)OC)OC)C1
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n(nc2)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C23H22N4O4/c1-30-19-8-7-14-11-24-27(23(29)21(14)22(19)31-2)13-20(28)26-10-9-18-16(12-26)15-5-3-4-6-17(15)25-18/h3-8,11,25H,9-10,12-13H2,1-2H3
• InChIKey: XKNPABKGYYNKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-2-(2-oxo-2-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)-1,2-dihydrophthalazin-1-one
• IUPAC Traditional name: 7,8-dimethoxy-2-(2-oxo-2-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethyl)phthalazin-1-one

Database IDs

• PubChem SID: 164281603
• PubChem CID: 71753470

CALCULATED PROPERTIES

• Acid pKa: 15.237904
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5710386
• LogD (pH = 7.4): 1.5710386
• Log P: 1.5710386
• Molar Refractivity: 116.6974 cm^3
• Polarizability: 44.507404 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds