tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C28H38ClN5O5 — CID 155229360

About tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 155229360) has the molecular formula C28H38ClN5O5 and a molecular weight of 560.10 g/mol. Its IUPAC name is tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 155229360
• Molecular Formula: C28H38ClN5O5
• Molecular Weight: 560.10 g/mol
• Exact Mass: 559.26
• IUPAC Name: tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc4c(c3Cl)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C28H38ClN5O5/c1-28(2,3)39-27(38)33-10-8-18(9-11-33)16-31-12-14-32(15-13-31)21-5-4-19-20(24(21)29)17-34(26(19)37)22-6-7-23(35)30-25(22)36/h4-5,18,22H,6-17H2,1-3H3,(H,30,35,36)
• InChIKey: HRVFFOWTIYUKNF-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 102.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.10
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 155229360) is tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(c3ccc4c(c3Cl)CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is HRVFFOWTIYUKNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN5O5/c1-28(2,3)39-27(38)33-10-8-18(9-11-33)16-31-12-14-32(15-13-31)21-5-4-19-20(24(21)29)17-34(26(19)37)22-6-7-23(35)30-25(22)36/h4-5,18,22H,6-17H2,1-3H3,(H,30,35,36).

What are the key properties of tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 560.10 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[4-chloro-2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 155229360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).