2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione

C34H36N8O5 — CID 166995042

About 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione

2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione (PubChem CID 166995042) has the molecular formula C34H36N8O5 and a molecular weight of 636.71 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione
• PubChem CID: 166995042
• Molecular Formula: C34H36N8O5
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.28
• IUPAC Name: 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCCC(=O)N4CCC(n5cc(-c6cnc7ccccc7n6)cn5)CC4)cc3C2=O)C(O)N1
• InChI: InChI=1S/C34H36N8O5/c43-30-11-10-29(32(45)39-30)42-33(46)24-9-8-22(17-25(24)34(42)47)35-14-4-3-7-31(44)40-15-12-23(13-16-40)41-20-21(18-37-41)28-19-36-26-5-1-2-6-27(26)38-28/h1-2,5-6,8-9,17-20,23,29,32,35,45H,3-4,7,10-16H2,(H,39,43)
• InChIKey: XKQYYKLMFIPVPR-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 162.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	3.13
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-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione (CID 166995042) is 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCCC(=O)N4CCC(n5cc(-c6cnc7ccccc7n6)cn5)CC4)cc3C2=O)C(O)N1.

What is the InChIKey of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione?

The InChIKey is XKQYYKLMFIPVPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N8O5/c43-30-11-10-29(32(45)39-30)42-33(46)24-9-8-22(17-25(24)34(42)47)35-14-4-3-7-31(44)40-15-12-23(13-16-40)41-20-21(18-37-41)28-19-36-26-5-1-2-6-27(26)38-28/h1-2,5-6,8-9,17-20,23,29,32,35,45H,3-4,7,10-16H2,(H,39,43).

What are the key properties of 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione?

2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione has a molecular weight of 636.71 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[[5-oxo-5-[4-(4-quinoxalin-2-ylpyrazol-1-yl)piperidin-1-yl]pentyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 166995042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).