2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione

C29H27N7O4 — CID 166994030

About 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione (PubChem CID 166994030) has the molecular formula C29H27N7O4 and a molecular weight of 537.58 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione
• PubChem CID: 166994030
• Molecular Formula: C29H27N7O4
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCCCn4cc(-c5cnc6ccccc6n5)cn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H27N7O4/c37-26-11-10-25(27(38)34-26)36-28(39)20-9-8-19(14-21(20)29(36)40)30-12-4-1-5-13-35-17-18(15-32-35)24-16-31-22-6-2-3-7-23(22)33-24/h2-3,6-9,14-17,25,30H,1,4-5,10-13H2,(H,34,37,38)
• InChIKey: YJRLYDUYPJUHHB-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
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-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione (CID 166994030) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCCn4cc(-c5cnc6ccccc6n5)cn4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione?

The InChIKey is YJRLYDUYPJUHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N7O4/c37-26-11-10-25(27(38)34-26)36-28(39)20-9-8-19(14-21(20)29(36)40)30-12-4-1-5-13-35-17-18(15-32-35)24-16-31-22-6-2-3-7-23(22)33-24/h2-3,6-9,14-17,25,30H,1,4-5,10-13H2,(H,34,37,38).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione has a molecular weight of 537.58 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[5-(4-quinoxalin-2-ylpyrazol-1-yl)pentylamino]isoindole-1,3-dione is sourced from PubChem (CID 166994030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).