4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid

C26H24N4O7 — CID 162482554

About 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid

4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid (PubChem CID 162482554) has the molecular formula C26H24N4O7 and a molecular weight of 504.50 g/mol. Its IUPAC name is 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid
• PubChem CID: 162482554
• Molecular Formula: C26H24N4O7
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.16
• IUPAC Name: 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid
• SMILES: CC1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C(=O)c1ccc(C(=O)O)cc1
• InChI: InChI=1S/C26H24N4O7/c1-14-13-28(10-11-29(14)23(33)15-2-4-16(5-3-15)26(36)37)17-6-7-18-19(12-17)25(35)30(24(18)34)20-8-9-21(31)27-22(20)32/h2-7,12,14,20H,8-11,13H2,1H3,(H,36,37)(H,27,31,32)
• InChIKey: WCWYVJHLRAKHJT-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 144.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
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 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid?

The IUPAC name of 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid (CID 162482554) is 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid.

What is the SMILES notation for 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid?

The canonical SMILES for 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid is CC1CN(c2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CCN1C(=O)c1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid?

The InChIKey is WCWYVJHLRAKHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O7/c1-14-13-28(10-11-29(14)23(33)15-2-4-16(5-3-15)26(36)37)17-6-7-18-19(12-17)25(35)30(24(18)34)20-8-9-21(31)27-22(20)32/h2-7,12,14,20H,8-11,13H2,1H3,(H,36,37)(H,27,31,32).

What are the key properties of 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid?

4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid has a molecular weight of 504.50 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2-methylpiperazine-1-carbonyl]benzoic acid is sourced from PubChem (CID 162482554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).