5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C27H33N5O5 — CID 156709713

About 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 156709713) has the molecular formula C27H33N5O5 and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 156709713
• Molecular Formula: C27H33N5O5
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.25
• IUPAC Name: 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CC(N5CCN(C(=O)C6CCCCC6)CC5)C4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C27H33N5O5/c33-23-9-8-22(24(34)28-23)32-26(36)20-7-6-18(14-21(20)27(32)37)31-15-19(16-31)29-10-12-30(13-11-29)25(35)17-4-2-1-3-5-17/h6-7,14,17,19,22H,1-5,8-13,15-16H2,(H,28,33,34)
• InChIKey: XLPGFZWYOHXICJ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 156709713) is 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CC(N5CCN(C(=O)C6CCCCC6)CC5)C4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XLPGFZWYOHXICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5/c33-23-9-8-22(24(34)28-23)32-26(36)20-7-6-18(14-21(20)27(32)37)31-15-19(16-31)29-10-12-30(13-11-29)25(35)17-4-2-1-3-5-17/h6-7,14,17,19,22H,1-5,8-13,15-16H2,(H,28,33,34).

What are the key properties of 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 507.59 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(cyclohexanecarbonyl)piperazin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 156709713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).