tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate

C48H51FN10O7 — CID 172575769

About tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate

tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate (PubChem CID 172575769) has the molecular formula C48H51FN10O7 and a molecular weight of 899.00 g/mol. Its IUPAC name is tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
• PubChem CID: 172575769
• Molecular Formula: C48H51FN10O7
• Molecular Weight: 899.00 g/mol
• Exact Mass: 898.39
• IUPAC Name: tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(N4CCC(O)(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)c2C1=O
• InChI: InChI=1S/C48H51FN10O7/c1-47(2,3)66-46(64)59-27-35-34(38-25-51-40-23-30(49)12-15-57(38)40)7-8-36(42(35)45(59)63)52-39-10-5-32(24-50-39)55-16-13-48(65,14-17-55)28-54-18-20-56(21-19-54)31-4-6-33-29(22-31)26-58(44(33)62)37-9-11-41(60)53-43(37)61/h4-8,10,12,15,22-25,37,65H,9,11,13-14,16-21,26-28H2,1-3H3,(H,50,52)(H,53,60,61)
• InChIKey: ABWIFPPAUOMOLU-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 185.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.00
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate (CID 172575769) is tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(N4CCC(O)(CN5CCN(c6ccc7c(c6)CN(C6CCC(=O)NC6=O)C7=O)CC5)CC4)cn3)c2C1=O.

What is the InChIKey of tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?

The InChIKey is ABWIFPPAUOMOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H51FN10O7/c1-47(2,3)66-46(64)59-27-35-34(38-25-51-40-23-30(49)12-15-57(38)40)7-8-36(42(35)45(59)63)52-39-10-5-32(24-50-39)55-16-13-48(65,14-17-55)28-54-18-20-56(21-19-54)31-4-6-33-29(22-31)26-58(44(33)62)37-9-11-41(60)53-43(37)61/h4-8,10,12,15,22-25,37,65H,9,11,13-14,16-21,26-28H2,1-3H3,(H,50,52)(H,53,60,61).

What are the key properties of tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate?

tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate has a molecular weight of 899.00 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-4-hydroxypiperidin-1-yl]-2-pyridinyl]amino]-7-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-3-oxo-1H-isoindole-2-carboxylate is sourced from PubChem (CID 172575769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).