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

C31H36N4O4 — CID 165137740

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione (PubChem CID 165137740) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione
• PubChem CID: 165137740
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCC(Cc5ccc(CC6CCNCC6)cc5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C31H36N4O4/c36-28-8-7-27(29(37)33-28)35-30(38)25-6-5-24(19-26(25)31(35)39)34-15-11-23(12-16-34)18-21-3-1-20(2-4-21)17-22-9-13-32-14-10-22/h1-6,19,22-23,27,32H,7-18H2,(H,33,36,37)
• InChIKey: IMSTXDIZBRDEKX-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
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)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione (CID 165137740) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione.

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

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCC(Cc5ccc(CC6CCNCC6)cc5)CC4)cc3C2=O)C(=O)N1.

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

The InChIKey is IMSTXDIZBRDEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c36-28-8-7-27(29(37)33-28)35-30(38)25-6-5-24(19-26(25)31(35)39)34-15-11-23(12-16-34)18-21-3-1-20(2-4-21)17-22-9-13-32-14-10-22/h1-6,19,22-23,27,32H,7-18H2,(H,33,36,37).

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

2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione has a molecular weight of 528.65 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[[4-(piperidin-4-ylmethyl)phenyl]methyl]piperidin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 165137740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).