2-{12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-4-yl}-N'-[(1E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide

• ChemBase ID: 191195
• Molecular Formular: C27H32N4O4
• Molecular Mass: 476.56738
• Monoisotopic Mass: 476.24235552
• SMILES: n12c3c(c4c1ccc(c4)C)CCCC3N(CC(=O)N/N=C/c1cc(c(c(c1)OC)OC)OC)CC2
• Canonical SMILES: COc1cc(/C=N/NC(=O)CN2CCn3c4C2CCCc4c2c3ccc(c2)C)cc(c1OC)OC
• InChI: InChI=1S/C27H32N4O4/c1-17-8-9-21-20(12-17)19-6-5-7-22-26(19)31(21)11-10-30(22)16-25(32)29-28-15-18-13-23(33-2)27(35-4)24(14-18)34-3/h8-9,12-15,22H,5-7,10-11,16H2,1-4H3,(H,29,32)/b28-15+
• InChIKey: JOHSIMWQSZWYTL-RWPZCVJISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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}-N'-[(1E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide
• IUPAC Traditional name: 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}-N'-[(1E)-(3,4,5-trimethoxyphenyl)methylidene]acetohydrazide

Database IDs

• PubChem SID: 164247105
• PubChem CID: 9631770

CALCULATED PROPERTIES

• Acid pKa: 11.701127
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5826585
• LogD (pH = 7.4): 3.820959
• Log P: 3.8250465
• Molar Refractivity: 136.1109 cm^3
• Polarizability: 52.847004 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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