7,8-dimethoxy-5-methyl-3-(piperidin-1-ylmethyl)-3H,4H,5H-pyridazino[4,5-b]indol-4-one

• ChemBase ID: 226891
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c12c(c3c(n1C)cc(c(c3)OC)OC)cnn(c2=O)CN1CCCCC1
• Canonical SMILES: COc1cc2c(cc1OC)c1c(n2C)c(=O)n(nc1)CN1CCCCC1
• InChI: InChI=1S/C19H24N4O3/c1-21-15-10-17(26-3)16(25-2)9-13(15)14-11-20-23(19(24)18(14)21)12-22-7-5-4-6-8-22/h9-11H,4-8,12H2,1-3H3
• InChIKey: OLJZJUAWZOEURW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-5-methyl-3-(piperidin-1-ylmethyl)-3H,4H,5H-pyridazino[4,5-b]indol-4-one
• IUPAC Traditional name: 7,8-dimethoxy-5-methyl-3-(piperidin-1-ylmethyl)pyridazino[4,5-b]indol-4-one

Database IDs

• PubChem SID: 164282801
• PubChem CID: 71754038

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6942043
• LogD (pH = 7.4): 2.1107635
• Log P: 2.1197731
• Molar Refractivity: 100.8319 cm^3
• Polarizability: 38.8445 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds