tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate

C33H40N6O6 — CID 155277961

About tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate

tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 155277961) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate
• PubChem CID: 155277961
• Molecular Formula: C33H40N6O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1
• InChI: InChI=1S/C33H40N6O6/c1-33(2,3)45-32(44)22-4-8-27(34-19-22)38-12-10-21(11-13-38)20-36-14-16-37(17-15-36)23-5-6-24-25(18-23)31(43)39(30(24)42)26-7-9-28(40)35-29(26)41/h4-6,8,18-19,21,26H,7,9-17,20H2,1-3H3,(H,35,40,41)
• InChIKey: UKZRVFHBIXXFDD-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 132.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate (CID 155277961) is tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)nc1.

What is the InChIKey of tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate?

The InChIKey is UKZRVFHBIXXFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-33(2,3)45-32(44)22-4-8-27(34-19-22)38-12-10-21(11-13-38)20-36-14-16-37(17-15-36)23-5-6-24-25(18-23)31(43)39(30(24)42)26-7-9-28(40)35-29(26)41/h4-6,8,18-19,21,26H,7,9-17,20H2,1-3H3,(H,35,40,41).

What are the key properties of tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate?

tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 616.72 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 155277961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).