2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione

C44H52N10O6 — CID 166885595

About 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione (PubChem CID 166885595) has the molecular formula C44H52N10O6 and a molecular weight of 816.96 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione
• PubChem CID: 166885595
• Molecular Formula: C44H52N10O6
• Molecular Weight: 816.96 g/mol
• Exact Mass: 816.41
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione
• SMILES: C/C(=C\C=C/O)CNc1ncc(-c2ccc(N3CCN(C(=O)CCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2nncn12
• InChI: InChI=1S/C44H52N10O6/c1-30(11-10-26-55)27-46-44-47-28-34(40-50-48-29-53(40)44)31-15-17-32(18-16-31)51-22-24-52(25-23-51)38(57)14-7-5-3-2-4-6-8-21-45-35-13-9-12-33-39(35)43(60)54(42(33)59)36-19-20-37(56)49-41(36)58/h9-13,15-18,26,28-29,36,45,55H,2-8,14,19-25,27H2,1H3,(H,46,47)(H,49,56,58)/b26-10-,30-11+
• InChIKey: PQYUYGHRGKRNOD-WTFPCWGQSA-N
• XLogP: 5.50
• TPSA: 194.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.96
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione (CID 166885595) is 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione is C/C(=C\C=C/O)CNc1ncc(-c2ccc(N3CCN(C(=O)CCCCCCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)cc2)c2nncn12.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione?

The InChIKey is PQYUYGHRGKRNOD-WTFPCWGQSA-N. The full InChI is InChI=1S/C44H52N10O6/c1-30(11-10-26-55)27-46-44-47-28-34(40-50-48-29-53(40)44)31-15-17-32(18-16-31)51-22-24-52(25-23-51)38(57)14-7-5-3-2-4-6-8-21-45-35-13-9-12-33-39(35)43(60)54(42(33)59)36-19-20-37(56)49-41(36)58/h9-13,15-18,26,28-29,36,45,55H,2-8,14,19-25,27H2,1H3,(H,46,47)(H,49,56,58)/b26-10-,30-11+.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione has a molecular weight of 816.96 g/mol, XLogP of 5.50, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[[(2E,4Z)-5-hydroxy-2-methylpenta-2,4-dienyl]amino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 166885595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).