N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide

• ChemBase ID: 191856
• Molecular Formular: C24H26N4O2
• Molecular Mass: 402.48884
• Monoisotopic Mass: 402.20557609
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/c1ccc(cc1)O)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)N/N=C/c1ccc(cc1)O
• InChI: InChI=1S/C24H26N4O2/c1-16-5-10-21-20(13-16)19-3-2-4-22-24(19)28(21)12-11-27(22)15-23(30)26-25-14-17-6-8-18(29)9-7-17/h5-10,13-14,22,29H,2-4,11-12,15H2,1H3,(H,26,30)/b25-14+
• InChIKey: SHQCJTGCYLLFFF-AFUMVMLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide
• IUPAC Traditional name: N'-[(1E)-(4-hydroxyphenyl)methylidene]-2-{12-methyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}acetohydrazide

Database IDs

• PubChem SID: 164247766
• PubChem CID: 5850730

CALCULATED PROPERTIES

• Acid pKa: 9.114112
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7442877
• LogD (pH = 7.4): 3.982004
• Log P: 3.9944952
• Molar Refractivity: 118.7022 cm^3
• Polarizability: 45.909313 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (~1:1)
• Classification: Derivatives & analogs of Natural Compounds