4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

C42H37N9O9 — CID 174199231

About 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 174199231) has the molecular formula C42H37N9O9 and a molecular weight of 811.81 g/mol. Its IUPAC name is 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• PubChem CID: 174199231
• Molecular Formula: C42H37N9O9
• Molecular Weight: 811.81 g/mol
• Exact Mass: 811.27
• IUPAC Name: 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• SMILES: O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCn1cc(COc2ccc(-c3nc4ccccn4c3Nc3ccc(C(=O)O)cc3)cc2)nn1
• InChI: InChI=1S/C42H37N9O9/c52-34-18-17-31(39(54)46-34)51-40(55)30-6-5-7-32(36(30)41(51)56)60-24-35(53)43-19-2-4-20-49-22-28(47-48-49)23-59-29-15-11-25(12-16-29)37-38(50-21-3-1-8-33(50)45-37)44-27-13-9-26(10-14-27)42(57)58/h1,3,5-16,21-22,31,44H,2,4,17-20,23-24H2,(H,43,53)(H,57,58)(H,46,52,54)
• InChIKey: LIKNVYJTQOWIGQ-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 228.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.81
LogP ≤ 5	3.99
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 174199231) is 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCn1cc(COc2ccc(-c3nc4ccccn4c3Nc3ccc(C(=O)O)cc3)cc2)nn1.

What is the InChIKey of 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The InChIKey is LIKNVYJTQOWIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N9O9/c52-34-18-17-31(39(54)46-34)51-40(55)30-6-5-7-32(36(30)41(51)56)60-24-35(53)43-19-2-4-20-49-22-28(47-48-49)23-59-29-15-11-25(12-16-29)37-38(50-21-3-1-8-33(50)45-37)44-27-13-9-26(10-14-27)42(57)58/h1,3,5-16,21-22,31,44H,2,4,17-20,23-24H2,(H,43,53)(H,57,58)(H,46,52,54).

What are the key properties of 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 811.81 g/mol, XLogP of 3.99, 16 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[1-[4-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]butyl]triazol-4-yl]methoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 174199231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).