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

C29H39N5O6 — CID 172604882

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

tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (PubChem CID 172604882) has the molecular formula C29H39N5O6 and a molecular weight of 553.66 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
• PubChem CID: 172604882
• Molecular Formula: C29H39N5O6
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.29
• IUPAC Name: tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCC(CN2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C29H39N5O6/c1-29(2,3)40-24(36)18-31-11-9-19(10-12-31)17-32-13-15-33(16-14-32)21-6-4-5-20-25(21)28(39)34(27(20)38)22-7-8-23(35)30-26(22)37/h4-6,19,22H,7-18H2,1-3H3,(H,30,35,37)
• InChIKey: PCVNYIOMSMUQQK-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 172604882) is tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate.

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

The canonical SMILES for tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(CN2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

The InChIKey is PCVNYIOMSMUQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O6/c1-29(2,3)40-24(36)18-31-11-9-19(10-12-31)17-32-13-15-33(16-14-32)21-6-4-5-20-25(21)28(39)34(27(20)38)22-7-8-23(35)30-26(22)37/h4-6,19,22H,7-18H2,1-3H3,(H,30,35,37).

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

tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 553.66 g/mol, XLogP of 1.26, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 172604882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).