3-(4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)-3,4-dihydro-1,2,3-benzotriazin-4-one

• ChemBase ID: 226098
• Molecular Formular: C23H23N5O3
• Molecular Mass: 417.46042
• Monoisotopic Mass: 417.18008962
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)CCCn1nnc2c(c1=O)cccc2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C23H23N5O3/c1-31-15-8-9-19-17(13-15)18-14-27(12-10-20(18)24-19)22(29)7-4-11-28-23(30)16-5-2-3-6-21(16)25-26-28/h2-3,5-6,8-9,13,24H,4,7,10-12,14H2,1H3
• InChIKey: WOBHUVGSLUCDKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)-3,4-dihydro-1,2,3-benzotriazin-4-one
• IUPAC Traditional name: 3-(4-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-4-oxobutyl)-1,2,3-benzotriazin-4-one

Database IDs

• PubChem SID: 164282008
• PubChem CID: 71692076

CALCULATED PROPERTIES

• Acid pKa: 15.842883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0534787
• LogD (pH = 7.4): 3.053479
• Log P: 3.053479
• Molar Refractivity: 120.6922 cm^3
• Polarizability: 44.77681 Å^3
• Polar Surface Area: 90.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds