2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione

C41H41N7O6 — CID 175335666

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione (PubChem CID 175335666) has the molecular formula C41H41N7O6 and a molecular weight of 727.82 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 175335666
• Molecular Formula: C41H41N7O6
• Molecular Weight: 727.82 g/mol
• Exact Mass: 727.31
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(OC5CCCC(n6cc(-c7ccc8c(c7)CC/C8=N\O)c(-c7ccncc7)n6)C5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C41H41N7O6/c49-37-11-10-36(39(50)43-37)48-40(51)32-8-6-27(22-33(32)41(48)52)46-18-14-29(15-19-46)54-30-3-1-2-28(21-30)47-23-34(38(44-47)24-12-16-42-17-13-24)26-4-7-31-25(20-26)5-9-35(31)45-53/h4,6-8,12-13,16-17,20,22-23,28-30,36,53H,1-3,5,9-11,14-15,18-19,21H2,(H,43,49,50)/b45-35+
• InChIKey: PAGWSDAXDSYFPR-WQZCAYQQSA-N
• XLogP: 5.31
• TPSA: 159.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	727.82
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione (CID 175335666) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(OC5CCCC(n6cc(-c7ccc8c(c7)CC/C8=N\O)c(-c7ccncc7)n6)C5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione?

The InChIKey is PAGWSDAXDSYFPR-WQZCAYQQSA-N. The full InChI is InChI=1S/C41H41N7O6/c49-37-11-10-36(39(50)43-37)48-40(51)32-8-6-27(22-33(32)41(48)52)46-18-14-29(15-19-46)54-30-3-1-2-28(21-30)47-23-34(38(44-47)24-12-16-42-17-13-24)26-4-7-31-25(20-26)5-9-35(31)45-53/h4,6-8,12-13,16-17,20,22-23,28-30,36,53H,1-3,5,9-11,14-15,18-19,21H2,(H,43,49,50)/b45-35+.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione has a molecular weight of 727.82 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]cyclohexyl]oxypiperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 175335666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).