4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

C44H35N9O6 — CID 175663876

About 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid

4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (PubChem CID 175663876) has the molecular formula C44H35N9O6 and a molecular weight of 785.82 g/mol. Its IUPAC name is 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• PubChem CID: 175663876
• Molecular Formula: C44H35N9O6
• Molecular Weight: 785.82 g/mol
• Exact Mass: 785.27
• IUPAC Name: 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid
• SMILES: CN(Cc1cn(Cc2ccc(-c3nc4cc(-c5ccccc5)ccn4c3Nc3ccc(C(=O)O)cc3)cc2)nn1)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
• InChI: InChI=1S/C44H35N9O6/c1-50(34-9-5-8-33-38(34)43(57)53(42(33)56)35-18-19-37(54)47-41(35)55)24-32-25-51(49-48-32)23-26-10-12-28(13-11-26)39-40(45-31-16-14-29(15-17-31)44(58)59)52-21-20-30(22-36(52)46-39)27-6-3-2-4-7-27/h2-17,20-22,25,35,45H,18-19,23-24H2,1H3,(H,58,59)(H,47,54,55)
• InChIKey: YVOCQNHHVICXFU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 184.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.82
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The IUPAC name of 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid (CID 175663876) is 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is CN(Cc1cn(Cc2ccc(-c3nc4cc(-c5ccccc5)ccn4c3Nc3ccc(C(=O)O)cc3)cc2)nn1)c1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.

What is the InChIKey of 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

The InChIKey is YVOCQNHHVICXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N9O6/c1-50(34-9-5-8-33-38(34)43(57)53(42(33)56)35-18-19-37(54)47-41(35)55)24-32-25-51(49-48-32)23-26-10-12-28(13-11-26)39-40(45-31-16-14-29(15-17-31)44(58)59)52-21-20-30(22-36(52)46-39)27-6-3-2-4-7-27/h2-17,20-22,25,35,45H,18-19,23-24H2,1H3,(H,58,59)(H,47,54,55).

What are the key properties of 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid?

4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid has a molecular weight of 785.82 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-[[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-methylamino]methyl]triazol-1-yl]methyl]phenyl]-7-phenylimidazo[1,2-a]pyridin-3-yl]amino]benzoic acid is sourced from PubChem (CID 175663876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).