2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione

C29H34N6O4 — CID 165136867

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 165136867) has the molecular formula C29H34N6O4 and a molecular weight of 530.63 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 165136867
• Molecular Formula: C29H34N6O4
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.26
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(Cc5ccc(CN6CCNCC6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C29H34N6O4/c36-26-8-7-25(27(37)31-26)35-28(38)23-6-5-22(17-24(23)29(35)39)34-15-13-33(14-16-34)19-21-3-1-20(2-4-21)18-32-11-9-30-10-12-32/h1-6,17,25,30H,7-16,18-19H2,(H,31,36,37)
• InChIKey: FLOWLCKPJKNRAB-UHFFFAOYSA-N
• XLogP: 0.82
• TPSA: 105.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione (CID 165136867) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(Cc5ccc(CN6CCNCC6)cc5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is FLOWLCKPJKNRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O4/c36-26-8-7-25(27(37)31-26)35-28(38)23-6-5-22(17-24(23)29(35)39)34-15-13-33(14-16-34)19-21-3-1-20(2-4-21)18-32-11-9-30-10-12-32/h1-6,17,25,30H,7-16,18-19H2,(H,31,36,37).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 530.63 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperazin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 165136867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).