2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

C34H46N6O4 — CID 155583317

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 155583317) has the molecular formula C34H46N6O4 and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 155583317
• Molecular Formula: C34H46N6O4
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.36
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: C=C(/C=C\C)N1CCC(N2CCC(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1
• InChI: InChI=1S/C34H46N6O4/c1-3-4-24(2)37-17-12-26(13-18-37)38-15-10-25(11-16-38)9-14-36-19-21-39(22-20-36)27-5-6-28-29(23-27)34(44)40(33(28)43)30-7-8-31(41)35-32(30)42/h3-6,23,25-26,30H,2,7-22H2,1H3,(H,35,41,42)/b4-3-
• InChIKey: WNWXSKCJXCXREJ-ARJAWSKDSA-N
• XLogP: 2.87
• TPSA: 96.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione (CID 155583317) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is C=C(/C=C\C)N1CCC(N2CCC(CCN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)CC1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is WNWXSKCJXCXREJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C34H46N6O4/c1-3-4-24(2)37-17-12-26(13-18-37)38-15-10-25(11-16-38)9-14-36-19-21-39(22-20-36)27-5-6-28-29(23-27)34(44)40(33(28)43)30-7-8-31(41)35-32(30)42/h3-6,23,25-26,30H,2,7-22H2,1H3,(H,35,41,42)/b4-3-.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 602.78 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 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-[2-[1-[1-[(3Z)-penta-1,3-dien-2-yl]piperidin-4-yl]piperidin-4-yl]ethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 155583317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).