2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione

C33H31N7O4 — CID 170548286

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione (PubChem CID 170548286) has the molecular formula C33H31N7O4 and a molecular weight of 589.66 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione
• PubChem CID: 170548286
• Molecular Formula: C33H31N7O4
• Molecular Weight: 589.66 g/mol
• Exact Mass: 589.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCC4CC5(C4)CC(n4cc(-c6cnc7ccccc7n6)cn4)C5)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C33H31N7O4/c41-29-8-7-28(30(42)38-29)40-31(43)23-6-5-21(11-24(23)32(40)44)34-10-9-19-12-33(13-19)14-22(15-33)39-18-20(16-36-39)27-17-35-25-3-1-2-4-26(25)37-27/h1-6,11,16-19,22,28,34H,7-10,12-15H2,(H,38,41,42)
• InChIKey: HTEXHAYAXYEKCW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.66
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione (CID 170548286) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCC4CC5(C4)CC(n4cc(-c6cnc7ccccc7n6)cn4)C5)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione?

The InChIKey is HTEXHAYAXYEKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O4/c41-29-8-7-28(30(42)38-29)40-31(43)23-6-5-21(11-24(23)32(40)44)34-10-9-19-12-33(13-19)14-22(15-33)39-18-20(16-36-39)27-17-35-25-3-1-2-4-26(25)37-27/h1-6,11,16-19,22,28,34H,7-10,12-15H2,(H,38,41,42).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione has a molecular weight of 589.66 g/mol, XLogP of 4.13, 7 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-[2-[2-(4-quinoxalin-2-ylpyrazol-1-yl)spiro[3.3]heptan-6-yl]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 170548286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).