N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide

C46H52N10O7S — CID 155178060

About N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide

N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide (PubChem CID 155178060) has the molecular formula C46H52N10O7S and a molecular weight of 889.05 g/mol. Its IUPAC name is N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
• PubChem CID: 155178060
• Molecular Formula: C46H52N10O7S
• Molecular Weight: 889.05 g/mol
• Exact Mass: 888.37
• IUPAC Name: N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide
• SMILES: CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(CC(=O)NCCCCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1
• InChI: InChI=1S/C46H52N10O7S/c1-64(62,63)35-18-11-31(12-19-35)38-9-8-10-40-50-46(52-56(38)40)49-32-13-16-34(17-14-32)54-27-25-53(26-28-54)30-42(58)48-24-7-5-3-2-4-6-23-47-33-15-20-36-37(29-33)45(61)55(44(36)60)39-21-22-41(57)51-43(39)59/h8-20,29,39,47H,2-7,21-28,30H2,1H3,(H,48,58)(H,49,52)(H,51,57,59)
• InChIKey: YNNKILRBRQVVDD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 207.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.05
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?

The IUPAC name of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide (CID 155178060) is N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide is CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4ccc(N5CCN(CC(=O)NCCCCCCCCNc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)cc4)nn23)cc1.

What is the InChIKey of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?

The InChIKey is YNNKILRBRQVVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N10O7S/c1-64(62,63)35-18-11-31(12-19-35)38-9-8-10-40-50-46(52-56(38)40)49-32-13-16-34(17-14-32)54-27-25-53(26-28-54)30-42(58)48-24-7-5-3-2-4-6-23-47-33-15-20-36-37(29-33)45(61)55(44(36)60)39-21-22-41(57)51-43(39)59/h8-20,29,39,47H,2-7,21-28,30H2,1H3,(H,48,58)(H,49,52)(H,51,57,59).

What are the key properties of N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide?

N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide has a molecular weight of 889.05 g/mol, XLogP of 4.64, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-2-[4-[4-[[5-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 155178060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).