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

C30H34N4O5 — CID 175656196

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

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione (PubChem CID 175656196) has the molecular formula C30H34N4O5 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
• PubChem CID: 175656196
• Molecular Formula: C30H34N4O5
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.25
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione
• SMILES: CCC(CC)C(=O)N1CCN(Cc2ccc(-c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1
• InChI: InChI=1S/C30H34N4O5/c1-3-20(4-2)28(37)33-16-14-32(15-17-33)18-19-8-10-21(11-9-19)22-6-5-7-23-26(22)30(39)34(29(23)38)24-12-13-25(35)31-27(24)36/h5-11,20,24H,3-4,12-18H2,1-2H3,(H,31,35,36)
• InChIKey: ICOMWEGCXPJIQB-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 107.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	2.84
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 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione (CID 175656196) is 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione is CCC(CC)C(=O)N1CCN(Cc2ccc(-c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2)CC1.

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

The InChIKey is ICOMWEGCXPJIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5/c1-3-20(4-2)28(37)33-16-14-32(15-17-33)18-19-8-10-21(11-9-19)22-6-5-7-23-26(22)30(39)34(29(23)38)24-12-13-25(35)31-27(24)36/h5-11,20,24H,3-4,12-18H2,1-2H3,(H,31,35,36).

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

2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 530.63 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[4-[[4-(2-ethylbutanoyl)piperazin-1-yl]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 175656196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).