2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl]benzohydrazide

• ChemBase ID: 200441
• Molecular Formular: C21H19N5O3
• Molecular Mass: 389.40726
• Monoisotopic Mass: 389.14878949
• SMILES: N1(C(=O)N2[C@](C1=O)(c1c(c3c([nH]1)cccc3)CC2)C)c1c(C(=O)NN)cccc1
• Canonical SMILES: NNC(=O)c1ccccc1N1C(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cccc3
• InChI: InChI=1S/C21H19N5O3/c1-21-17-13(12-6-2-4-8-15(12)23-17)10-11-25(21)20(29)26(19(21)28)16-9-5-3-7-14(16)18(27)24-22/h2-9,23H,10-11,22H2,1H3,(H,24,27)/t21-/m0/s1
• InChIKey: WHGSSSYYHWLFJA-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzohydrazide
• IUPAC Traditional name: 2-[(2S)-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraen-4-yl]benzohydrazide

Database IDs

• PubChem SID: 164256351
• PubChem CID: 6569500

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.6370966
• Log P: 1.6371017
• Molar Refractivity: 107.5244 cm^3
• Polarizability: 41.36783 Å^3
• Polar Surface Area: 111.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.5339
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6367304

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds