benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate

C32H39N5O6 — CID 165153488

About benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate

benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate (PubChem CID 165153488) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 165153488
• Molecular Formula: C32H39N5O6
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.29
• IUPAC Name: benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate
• SMILES: O=C1CCC(N2C(=O)c3cc(N4CCC(CCN5CCN(C(=O)OCc6ccccc6)CC5)CC4)ccc3C2O)C(=O)N1
• InChI: InChI=1S/C32H39N5O6/c38-28-9-8-27(29(39)33-28)37-30(40)25-7-6-24(20-26(25)31(37)41)35-14-11-22(12-15-35)10-13-34-16-18-36(19-17-34)32(42)43-21-23-4-2-1-3-5-23/h1-7,20,22,27,30,40H,8-19,21H2,(H,33,38,39)
• InChIKey: JQZLUNMNTKGJCV-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate (CID 165153488) is benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate is O=C1CCC(N2C(=O)c3cc(N4CCC(CCN5CCN(C(=O)OCc6ccccc6)CC5)CC4)ccc3C2O)C(=O)N1.

What is the InChIKey of benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is JQZLUNMNTKGJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O6/c38-28-9-8-27(29(39)33-28)37-30(40)25-7-6-24(20-26(25)31(37)41)35-14-11-22(12-15-35)10-13-34-16-18-36(19-17-34)32(42)43-21-23-4-2-1-3-5-23/h1-7,20,22,27,30,40H,8-19,21H2,(H,33,38,39).

What are the key properties of benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate?

benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[1-[2-(2,6-dioxopiperidin-3-yl)-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 165153488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).