3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H50N10O5 — CID 167386887

About 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 167386887) has the molecular formula C42H50N10O5 and a molecular weight of 774.93 g/mol. Its IUPAC name is 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 167386887
• Molecular Formula: C42H50N10O5
• Molecular Weight: 774.93 g/mol
• Exact Mass: 774.40
• IUPAC Name: 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CNCCCCCCC(/C=N/Cc3cccc(N4C[C@H]5C[C@@H]4CN5/C=C/C(=O)c4ccccc4O)n3)=N/N)cc21
• InChI: InChI=1S/C42H50N10O5/c1-49-36-21-28(14-15-34(36)52(42(49)57)35-16-17-40(55)47-41(35)56)23-44-19-7-3-2-4-9-30(48-43)25-45-24-29-10-8-13-39(46-29)51-27-31-22-32(51)26-50(31)20-18-38(54)33-11-5-6-12-37(33)53/h5-6,8,10-15,18,20-21,25,31-32,35,44,53H,2-4,7,9,16-17,19,22-24,26-27,43H2,1H3,(H,47,55,56)/b20-18+,45-25+,48-30-/t31-,32-,35?/m1/s1
• InChIKey: QTFHVMLZORMWPL-KYOSFJANSA-N
• XLogP: 3.70
• TPSA: 192.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.93
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 167386887) is 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CNCCCCCCC(/C=N/Cc3cccc(N4C[C@H]5C[C@@H]4CN5/C=C/C(=O)c4ccccc4O)n3)=N/N)cc21.

What is the InChIKey of 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is QTFHVMLZORMWPL-KYOSFJANSA-N. The full InChI is InChI=1S/C42H50N10O5/c1-49-36-21-28(14-15-34(36)52(42(49)57)35-16-17-40(55)47-41(35)56)23-44-19-7-3-2-4-9-30(48-43)25-45-24-29-10-8-13-39(46-29)51-27-31-22-32(51)26-50(31)20-18-38(54)33-11-5-6-12-37(33)53/h5-6,8,10-15,18,20-21,25,31-32,35,44,53H,2-4,7,9,16-17,19,22-24,26-27,43H2,1H3,(H,47,55,56)/b20-18+,45-25+,48-30-/t31-,32-,35?/m1/s1.

What are the key properties of 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 774.93 g/mol, XLogP of 3.70, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[[(7Z)-7-hydrazinylidene-8-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methylimino]octyl]amino]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 167386887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).