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

C32H31N7O4 — CID 170548248

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

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione (PubChem CID 170548248) has the molecular formula C32H31N7O4 and a molecular weight of 577.65 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione
• PubChem CID: 170548248
• Molecular Formula: C32H31N7O4
• Molecular Weight: 577.65 g/mol
• Exact Mass: 577.24
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCC4CCC(Cn5cc(-c6cnc7ccccc7n6)cn5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C32H31N7O4/c40-29-12-11-28(30(41)37-29)39-31(42)23-10-9-22(13-24(23)32(39)43)33-14-19-5-7-20(8-6-19)17-38-18-21(15-35-38)27-16-34-25-3-1-2-4-26(25)36-27/h1-4,9-10,13,15-16,18-20,28,33H,5-8,11-12,14,17H2,(H,37,40,41)
• InChIKey: LNTQDDHISLVCFL-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 139.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.65
LogP ≤ 5	3.81
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-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione (CID 170548248) is 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCC4CCC(Cn5cc(-c6cnc7ccccc7n6)cn5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is LNTQDDHISLVCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O4/c40-29-12-11-28(30(41)37-29)39-31(42)23-10-9-22(13-24(23)32(39)43)33-14-19-5-7-20(8-6-19)17-38-18-21(15-35-38)27-16-34-25-3-1-2-4-26(25)36-27/h1-4,9-10,13,15-16,18-20,28,33H,5-8,11-12,14,17H2,(H,37,40,41).

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

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione has a molecular weight of 577.65 g/mol, XLogP of 3.81, 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-[[4-[(4-quinoxalin-2-ylpyrazol-1-yl)methyl]cyclohexyl]methylamino]isoindole-1,3-dione is sourced from PubChem (CID 170548248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).