[3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate

C23H20BrN3O6 — CID 108926747

About [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate

[3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate (PubChem CID 108926747) has the molecular formula C23H20BrN3O6 and a molecular weight of 514.33 g/mol. Its IUPAC name is [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate
• PubChem CID: 108926747
• Molecular Formula: C23H20BrN3O6
• Molecular Weight: 514.33 g/mol
• Exact Mass: 513.05
• IUPAC Name: [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CN3C(=O)c4ccc(Br)cc4C3=O)CC2)c1
• InChI: InChI=1S/C23H20BrN3O6/c1-14(28)33-17-4-2-3-15(11-17)21(30)26-9-7-25(8-10-26)20(29)13-27-22(31)18-6-5-16(24)12-19(18)23(27)32/h2-6,11-12H,7-10,13H2,1H3
• InChIKey: OKBSKTUNHGMEAE-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 104.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.33
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate?

The IUPAC name of [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate (CID 108926747) is [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate.

What is the SMILES notation for [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate?

The canonical SMILES for [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCN(C(=O)CN3C(=O)c4ccc(Br)cc4C3=O)CC2)c1.

What is the InChIKey of [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate?

The InChIKey is OKBSKTUNHGMEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O6/c1-14(28)33-17-4-2-3-15(11-17)21(30)26-9-7-25(8-10-26)20(29)13-27-22(31)18-6-5-16(24)12-19(18)23(27)32/h2-6,11-12H,7-10,13H2,1H3.

What are the key properties of [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate?

[3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate has a molecular weight of 514.33 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-(5-bromo-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).