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

• ChemBase ID: 226800
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: c12c(c3c(n1C)cc(c(c3)OC)OC)cnn(c2=O)CN1CCCCCC1
• Canonical SMILES: COc1cc2c(cc1OC)c1c(n2C)c(=O)n(nc1)CN1CCCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-22-16-11-18(27-3)17(26-2)10-14(16)15-12-21-24(20(25)19(15)22)13-23-8-6-4-5-7-9-23/h10-12H,4-9,13H2,1-3H3
• InChIKey: LTIROPUPBARSCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282710
• PubChem CID: 71753952

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7905089
• LogD (pH = 7.4): 2.538097
• Log P: 2.564342
• Molar Refractivity: 105.4329 cm^3
• Polarizability: 40.685375 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