(NE)-3-(aminomethyl)-N-(3,3-diphenylprop-2-en-1-ylidene)cinnolin-4-amine

• ChemBase ID: 2594
• Molecular Formular: C24H20N4
• Molecular Mass: 364.4424
• Monoisotopic Mass: 364.16879666
• SMILES: NCc1nnc2ccccc2c1/N=C/C=C(/c1ccccc1)\c1ccccc1
• Canonical SMILES: NCc1nnc2c(c1/N=C/C=C(/c1ccccc1)\c1ccccc1)cccc2
• InChI: InChI=1S/C24H20N4/c25-17-23-24(21-13-7-8-14-22(21)27-28-23)26-16-15-20(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-16H,17,25H2/b26-16+
• InChIKey: CUWRVIIPSSUUDJ-WGOQTCKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (NE)-3-(aminomethyl)-N-(3,3-diphenylprop-2-en-1-ylidene)cinnolin-4-amine
• IUPAC Traditional name: @cyanocinnoline
• Synonyms: Cyanocinnoline

Database IDs

• PubChem SID: 160966043; 46504850
• PubChem CID: 6323416

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8154598
• LogD (pH = 7.4): 3.4851573
• Log P: 3.9575522
• Molar Refractivity: 126.1686 cm^3
• Polarizability: 44.826008 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.17
• LOG S: -6.19
• Solubility (Water): 2.33e-04 g/l

DETAILS

DrugBank - DB02882

Drug information: experimental