4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

C46H59N11O5 — CID 176932234

About 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide

4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 176932234) has the molecular formula C46H59N11O5 and a molecular weight of 846.05 g/mol. Its IUPAC name is 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 176932234
• Molecular Formula: C46H59N11O5
• Molecular Weight: 846.05 g/mol
• Exact Mass: 845.47
• IUPAC Name: 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide
• SMILES: CN(C)C(=O)c1cc2c(N3CCN(CCCCCCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc2[nH]1
• InChI: InChI=1S/C46H59N11O5/c1-51(2)45(61)37-30-35-36(48-37)28-34(33-14-11-21-55(31-33)42(59)18-22-56-23-19-47-50-56)29-40(35)54-26-24-53(25-27-54)20-9-7-5-4-6-8-12-32-13-10-15-38-43(32)52(3)46(62)57(38)39-16-17-41(58)49-44(39)60/h10,13-15,19,23,28-30,39,48H,4-9,11-12,16-18,20-22,24-27,31H2,1-3H3,(H,49,58,60)
• InChIKey: SOKIXJVTTOPVNF-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 166.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.05
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The IUPAC name of 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide (CID 176932234) is 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The canonical SMILES for 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is CN(C)C(=O)c1cc2c(N3CCN(CCCCCCCCc4cccc5c4n(C)c(=O)n5C4CCC(=O)NC4=O)CC3)cc(C3=CCCN(C(=O)CCn4ccnn4)C3)cc2[nH]1.

What is the InChIKey of 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

The InChIKey is SOKIXJVTTOPVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H59N11O5/c1-51(2)45(61)37-30-35-36(48-37)28-34(33-14-11-21-55(31-33)42(59)18-22-56-23-19-47-50-56)29-40(35)54-26-24-53(25-27-54)20-9-7-5-4-6-8-12-32-13-10-15-38-43(32)52(3)46(62)57(38)39-16-17-41(58)49-44(39)60/h10,13-15,19,23,28-30,39,48H,4-9,11-12,16-18,20-22,24-27,31H2,1-3H3,(H,49,58,60).

What are the key properties of 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide?

4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 846.05 g/mol, XLogP of 4.50, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]octyl]piperazin-1-yl]-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 176932234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).