2-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide

• ChemBase ID: 191963
• Molecular Formular: C31H36N4O
• Molecular Mass: 480.64374
• Monoisotopic Mass: 480.28891179
• SMILES: n12c3c(c4c1ccc(c4)C1CCCCC1)CCCC3N(CC(=O)N/N=C/C=C/c1ccccc1)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C1CCCCC1)N/N=C/C=C/c1ccccc1
• InChI: InChI=1S/C31H36N4O/c36-30(33-32-18-8-11-23-9-3-1-4-10-23)22-34-19-20-35-28-17-16-25(24-12-5-2-6-13-24)21-27(28)26-14-7-15-29(34)31(26)35/h1,3-4,8-11,16-18,21,24,29H,2,5-7,12-15,19-20,22H2,(H,33,36)/b11-8+,32-18+
• InChIKey: LOCLHXKYHXMWRG-PRSURORUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide
• IUPAC Traditional name: 2-{12-cyclohexyl-1,4-diazatetracyclo[7.6.1.0^5,^1^6.0^1^0,^1^5]hexadeca-9(16),10,12,14-tetraen-4-yl}-N'-[(1E,2E)-3-phenylprop-2-en-1-ylidene]acetohydrazide

Database IDs

• PubChem SID: 164247873
• PubChem CID: 9665405

CALCULATED PROPERTIES

• Acid pKa: 11.723415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9410176
• LogD (pH = 7.4): 6.187089
• Log P: 6.19135
• Molar Refractivity: 147.3642 cm^3
• Polarizability: 57.368633 Å^3
• Polar Surface Area: 49.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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