benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate

C30H33N5O6 — CID 166545635

About benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate

benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 166545635) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 166545635
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate
• SMILES: O=C1CCC(N2C(=O)c3cccc(N4CCC(N5CCN(C(=O)OCc6ccccc6)CC5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C30H33N5O6/c36-25-10-9-24(27(37)31-25)35-28(38)22-7-4-8-23(26(22)29(35)39)33-13-11-21(12-14-33)32-15-17-34(18-16-32)30(40)41-19-20-5-2-1-3-6-20/h1-8,21,24H,9-19H2,(H,31,36,37)
• InChIKey: LQPNJVPJXIADLD-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 119.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate (CID 166545635) is benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate is O=C1CCC(N2C(=O)c3cccc(N4CCC(N5CCN(C(=O)OCc6ccccc6)CC5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate?

The InChIKey is LQPNJVPJXIADLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O6/c36-25-10-9-24(27(37)31-25)35-28(38)22-7-4-8-23(26(22)29(35)39)33-13-11-21(12-14-33)32-15-17-34(18-16-32)30(40)41-19-20-5-2-1-3-6-20/h1-8,21,24H,9-19H2,(H,31,36,37).

What are the key properties of benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate?

benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 559.62 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 166545635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).