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

C30H28N8O4 — CID 170548240

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[[2-(4-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione (PubChem CID 170548240) has the molecular formula C30H28N8O4 and a molecular weight of 564.61 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[[2-(4-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[[2-(4-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione
• PubChem CID: 170548240
• Molecular Formula: C30H28N8O4
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.22
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[[2-(4-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCNCC4CC4n4cc(-c5cnc6ccccc6n5)cn4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H28N8O4/c39-27-8-7-25(28(40)36-27)38-29(41)20-6-5-19(12-21(20)30(38)42)32-10-9-31-13-17-11-26(17)37-16-18(14-34-37)24-15-33-22-3-1-2-4-23(22)35-24/h1-6,12,14-17,25-26,31-32H,7-11,13H2,(H,36,39,40)
• InChIKey: YVIVGWJETQQNBZ-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[[2-(4-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione (CID 170548240) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[[2-(4-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]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)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[[2-(4-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCNCC4CC4n4cc(-c5cnc6ccccc6n5)cn4)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)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione?

The InChIKey is YVIVGWJETQQNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N8O4/c39-27-8-7-25(28(40)36-27)38-29(41)20-6-5-19(12-21(20)30(38)42)32-10-9-31-13-17-11-26(17)37-16-18(14-34-37)24-15-33-22-3-1-2-4-23(22)35-24/h1-6,12,14-17,25-26,31-32H,7-11,13H2,(H,36,39,40).

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

2-(2,6-dioxopiperidin-3-yl)-5-[2-[[2-(4-quinoxalin-2-ylpyrazol-1-yl)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione has a molecular weight of 564.61 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 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)cyclopropyl]methylamino]ethylamino]isoindole-1,3-dione is sourced from PubChem (CID 170548240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).