4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C31H30N4O4 — CID 171829105

About 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171829105) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171829105
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(CN4CCN(C(c5ccccc5)c5ccccc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C31H30N4O4/c36-26-15-14-25(29(37)32-26)35-30(38)24-13-7-12-23(27(24)31(35)39)20-33-16-18-34(19-17-33)28(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,25,28H,14-20H2,(H,32,36,37)
• InChIKey: AWNJUTIYVAWWFR-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 90.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.99
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 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171829105) is 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CN4CCN(C(c5ccccc5)c5ccccc5)CC4)c3C2=O)C(=O)N1.

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

The InChIKey is AWNJUTIYVAWWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c36-26-15-14-25(29(37)32-26)35-30(38)24-13-7-12-23(27(24)31(35)39)20-33-16-18-34(19-17-33)28(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-13,25,28H,14-20H2,(H,32,36,37).

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

4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 522.61 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-benzhydrylpiperazin-1-yl)methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171829105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).