3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C42H43N9O5 — CID 155405133

About 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 155405133) has the molecular formula C42H43N9O5 and a molecular weight of 753.86 g/mol. Its IUPAC name is 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 155405133
• Molecular Formula: C42H43N9O5
• Molecular Weight: 753.86 g/mol
• Exact Mass: 753.34
• IUPAC Name: 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCCCCCc3cn(Cc4cccc(N5C[C@H]6C[C@@H]5CN6/C=C/C(=O)c5ccccc5O)n4)nn3)cc21
• InChI: InChI=1S/C42H43N9O5/c1-47-36-22-28(16-17-34(36)51(42(47)56)35-18-19-40(54)44-41(35)55)10-5-3-2-4-6-11-30-25-49(46-45-30)24-29-12-9-15-39(43-29)50-27-31-23-32(50)26-48(31)21-20-38(53)33-13-7-8-14-37(33)52/h7-9,12-17,20-22,25,31-32,35,52H,2-4,6,11,18-19,23-24,26-27H2,1H3,(H,44,54,55)/b21-20+/t31-,32-,35?/m1/s1
• InChIKey: FGKRJKHNCNKGBN-BXVISFDESA-N
• XLogP: 3.87
• TPSA: 160.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.86
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 155405133) is 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(C#CCCCCCc3cn(Cc4cccc(N5C[C@H]6C[C@@H]5CN6/C=C/C(=O)c5ccccc5O)n4)nn3)cc21.

What is the InChIKey of 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is FGKRJKHNCNKGBN-BXVISFDESA-N. The full InChI is InChI=1S/C42H43N9O5/c1-47-36-22-28(16-17-34(36)51(42(47)56)35-18-19-40(54)44-41(35)55)10-5-3-2-4-6-11-30-25-49(46-45-30)24-29-12-9-15-39(43-29)50-27-31-23-32(50)26-48(31)21-20-38(53)33-13-7-8-14-37(33)52/h7-9,12-17,20-22,25,31-32,35,52H,2-4,6,11,18-19,23-24,26-27H2,1H3,(H,44,54,55)/b21-20+/t31-,32-,35?/m1/s1.

What are the key properties of 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 753.86 g/mol, XLogP of 3.87, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[7-[1-[[6-[(1R,4R)-5-[(E)-3-(2-hydroxyphenyl)-3-oxoprop-1-enyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]methyl]triazol-4-yl]hept-1-ynyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155405133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).