tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate

C32H41N7O5 — CID 134414455

About tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate

tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate (PubChem CID 134414455) has the molecular formula C32H41N7O5 and a molecular weight of 603.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
• PubChem CID: 134414455
• Molecular Formula: C32H41N7O5
• Molecular Weight: 603.72 g/mol
• Exact Mass: 603.32
• IUPAC Name: tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4ccc5nn(C6CCC(=O)NC6=O)c(=O)n5c4)CC3)CC2)cc1
• InChI: InChI=1S/C32H41N7O5/c1-32(2,3)44-30(42)23-4-6-24(7-5-23)36-14-12-22(13-15-36)20-35-16-18-37(19-17-35)25-8-10-27-34-39(31(43)38(27)21-25)26-9-11-28(40)33-29(26)41/h4-8,10,21-22,26H,9,11-20H2,1-3H3,(H,33,40,41)
• InChIKey: DTJOQMZMPIPZJQ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 121.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.72
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate?

The IUPAC name of tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate (CID 134414455) is tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate?

The canonical SMILES for tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate is CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4ccc5nn(C6CCC(=O)NC6=O)c(=O)n5c4)CC3)CC2)cc1.

What is the InChIKey of tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate?

The InChIKey is DTJOQMZMPIPZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O5/c1-32(2,3)44-30(42)23-4-6-24(7-5-23)36-14-12-22(13-15-36)20-35-16-18-37(19-17-35)25-8-10-27-34-39(31(43)38(27)21-25)26-9-11-28(40)33-29(26)41/h4-8,10,21-22,26H,9,11-20H2,1-3H3,(H,33,40,41).

What are the key properties of tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate?

tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate has a molecular weight of 603.72 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperazin-1-yl]methyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 134414455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).