N'-[(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-4-en-14-ylidene]pyridine-4-carbohydrazide

• ChemBase ID: 183423
• Molecular Formular: C25H33N3O
• Molecular Mass: 391.54902
• Monoisotopic Mass: 391.26236269
• SMILES: [C@@]12(C(C3C([C@@]4([C@@H](CC3)CC=CC4)C)CC2)CC/C/1=N/NC(=O)c1ccncc1)C
• Canonical SMILES: O=C(c1ccncc1)N/N=C\1/CCC2[C@]1(C)CCC1C2CC[C@@H]2[C@]1(C)CC=CC2
• InChI: InChI=1S/C25H33N3O/c1-24-13-4-3-5-18(24)6-7-19-20-8-9-22(25(20,2)14-10-21(19)24)27-28-23(29)17-11-15-26-16-12-17/h3-4,11-12,15-16,18-21H,5-10,13-14H2,1-2H3,(H,28,29)/b27-22-/t18-,19?,20?,21?,24+,25+/m1/s1
• InChIKey: NJHIQSIODLRTDP-XCDJRIGMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-ylidene]pyridine-4-carbohydrazide
• IUPAC Traditional name: N'-[(2S,7S,14Z,15S)-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-4-en-14-ylidene]pyridine-4-carbohydrazide

Database IDs

• PubChem SID: 164239333
• PubChem CID: 16395704

CALCULATED PROPERTIES

• Acid pKa: 9.882991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.85041
• LogD (pH = 7.4): 4.8505144
• Log P: 4.8517957
• Molar Refractivity: 116.6926 cm^3
• Polarizability: 44.82687 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds