2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione

C26H36N6O5 — CID 167462851

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione (PubChem CID 167462851) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione
• PubChem CID: 167462851
• Molecular Formula: C26H36N6O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.27
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCOCCN4CCN(C5CCNCC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C26H36N6O5/c33-23-4-3-22(24(34)29-23)32-25(35)20-2-1-18(17-21(20)26(32)36)28-9-15-37-16-14-30-10-12-31(13-11-30)19-5-7-27-8-6-19/h1-2,17,19,22,27-28H,3-16H2,(H,29,33,34)
• InChIKey: NCDVYPMBBCBGIN-UHFFFAOYSA-N
• XLogP: -0.11
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione (CID 167462851) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCOCCN4CCN(C5CCNCC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione?

The InChIKey is NCDVYPMBBCBGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O5/c33-23-4-3-22(24(34)29-23)32-25(35)20-2-1-18(17-21(20)26(32)36)28-9-15-37-16-14-30-10-12-31(13-11-30)19-5-7-27-8-6-19/h1-2,17,19,22,27-28H,3-16H2,(H,29,33,34).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione has a molecular weight of 512.61 g/mol, XLogP of -0.11, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-piperidin-4-ylpiperazin-1-yl)ethoxy]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 167462851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).