N'-[(1E)-furan-2-ylmethylidene]-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: 191486
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/c1occc1)CC2
• Canonical SMILES: O=C(CN1CCn2c3C1CCCc3c1c2ccc(c1)C)N/N=C/c1ccco1
• InChI: InChI=1S/C22H24N4O2/c1-15-7-8-19-18(12-15)17-5-2-6-20-22(17)26(19)10-9-25(20)14-21(27)24-23-13-16-4-3-11-28-16/h3-4,7-8,11-13,20H,2,5-6,9-10,14H2,1H3,(H,24,27)/b23-13+
• InChIKey: KTMFHSFGNAIASB-YDZHTSKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1E)-furan-2-ylmethylidene]-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)-furan-2-ylmethylidene]-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: 164247396
• PubChem CID: 9663024

CALCULATED PROPERTIES

• Molar Refractivity: 109.1122 cm^3
• Polarizability: 42.163597 Å^3
• Polar Surface Area: 62.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.632678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1503425
• LogD (pH = 7.4): 3.3549383
• Log P: 3.3583071

PROPERTIES

Product Information

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