N'-[(1E)-(5-bromo-2-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: 192140
• Molecular Formular: C24H25BrN4O2
• Molecular Mass: 481.3849
• Monoisotopic Mass: 480.11608806
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/c1c(ccc(c1)Br)O)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)N/N=C/c1cc(Br)ccc1O
• InChI: InChI=1S/C24H25BrN4O2/c1-15-5-7-20-19(11-15)18-3-2-4-21-24(18)29(20)10-9-28(21)14-23(31)27-26-13-16-12-17(25)6-8-22(16)30/h5-8,11-13,21,30H,2-4,9-10,14H2,1H3,(H,27,31)/b26-13+
• InChIKey: YOBGMXPAARURLD-LGJNPRDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-(5-bromo-2-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)-(5-bromo-2-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: 164248050
• PubChem CID: 5910617

CALCULATED PROPERTIES

• Acid pKa: 8.32919
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.532136
• LogD (pH = 7.4): 4.7114186
• Log P: 4.763248
• Molar Refractivity: 126.325 cm^3
• Polarizability: 48.577183 Å^3
• Polar Surface Area: 69.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (~5:1)
• Classification: Derivatives & analogs of Natural Compounds