3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid

C28H36N6O7 — CID 146404495

About 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid

3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid (PubChem CID 146404495) has the molecular formula C28H36N6O7 and a molecular weight of 568.63 g/mol. Its IUPAC name is 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid
• PubChem CID: 146404495
• Molecular Formula: C28H36N6O7
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.26
• IUPAC Name: 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCC(OC6CN(C(=O)O)C6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C28H36N6O7/c35-24-4-3-23(25(36)29-24)34-26(37)21-2-1-18(15-22(21)27(34)38)32-13-11-31(12-14-32)10-9-30-7-5-19(6-8-30)41-20-16-33(17-20)28(39)40/h1-2,15,19-20,23H,3-14,16-17H2,(H,39,40)(H,29,35,36)
• InChIKey: PRRUMLRTUHDDCM-UHFFFAOYSA-N
• XLogP: 0.05
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	0.05
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 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid?

The IUPAC name of 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid (CID 146404495) is 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid.

What is the SMILES notation for 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid?

The canonical SMILES for 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCN5CCC(OC6CN(C(=O)O)C6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid?

The InChIKey is PRRUMLRTUHDDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O7/c35-24-4-3-23(25(36)29-24)34-26(37)21-2-1-18(15-22(21)27(34)38)32-13-11-31(12-14-32)10-9-30-7-5-19(6-8-30)41-20-16-33(17-20)28(39)40/h1-2,15,19-20,23H,3-14,16-17H2,(H,39,40)(H,29,35,36).

What are the key properties of 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid?

3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid has a molecular weight of 568.63 g/mol, XLogP of 0.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethyl]piperidin-4-yl]oxyazetidine-1-carboxylic acid is sourced from PubChem (CID 146404495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).