2-cyano-N'-[(1E)-(4-methoxy-3-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]acetohydrazide; acetic acid

• ChemBase ID: 191578
• Molecular Formular: C25H29N5O5
• Molecular Mass: 479.52826
• Monoisotopic Mass: 479.21686905
• SMILES: n12c(C3CN(Cc4c(ccc(c4)/C=N/NC(=O)CC#N)OC)C[C@H](C2)C3)cccc1=O.C(=O)(O)C
• Canonical SMILES: CC(=O)O.N#CCC(=O)N/N=C/c1ccc(c(c1)CN1C[C@H]2CC(C1)c1n(C2)c(=O)ccc1)OC
• InChI: InChI=1S/C23H25N5O3.C2H4O2/c1-31-21-6-5-16(11-25-26-22(29)7-8-24)9-19(21)15-27-12-17-10-18(14-27)20-3-2-4-23(30)28(20)13-17;1-2(3)4/h2-6,9,11,17-18H,7,10,12-15H2,1H3,(H,26,29);1H3,(H,3,4)/b25-11+
• InChIKey: PGGYMFLQFBTMKX-ZRASAZTRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N'-[(1E)-(4-methoxy-3-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]acetohydrazide; acetic acid
• IUPAC Traditional name: 2-cyano-N'-[(1E)-(4-methoxy-3-{[(9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}phenyl)methylidene]acetohydrazide; acetic acid

Database IDs

• PubChem SID: 164247488
• PubChem CID: 52993721

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1325603
• LogD (pH = 7.4): -0.5153815
• Log P: -0.2541356
• Molar Refractivity: 120.1292 cm^3
• Polarizability: 44.154846 Å^3
• Polar Surface Area: 98.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.7570457

PROPERTIES

Product Information

• Salt Data: CH3COOH
• Classification: Derivatives & analogs of Natural Compounds