5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C30H28N4O4 — CID 171829291

About 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171829291) has the molecular formula C30H28N4O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171829291
• Molecular Formula: C30H28N4O4
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.21
• IUPAC Name: 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C30H28N4O4/c35-26-14-13-25(28(36)31-26)34-29(37)23-12-11-22(19-24(23)30(34)38)32-15-17-33(18-16-32)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,25,27H,13-18H2,(H,31,35,36)
• InChIKey: INNSSLIFIGSLHE-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171829291) is 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(C(c5ccccc5)c5ccccc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is INNSSLIFIGSLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O4/c35-26-14-13-25(28(36)31-26)34-29(37)23-12-11-22(19-24(23)30(34)38)32-15-17-33(18-16-32)27(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,19,25,27H,13-18H2,(H,31,35,36).

What are the key properties of 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 508.58 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-benzhydrylpiperazin-1-yl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171829291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).