2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione

C42H44N8O8 — CID 165046840

About 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione (PubChem CID 165046840) has the molecular formula C42H44N8O8 and a molecular weight of 788.86 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione
• PubChem CID: 165046840
• Molecular Formula: C42H44N8O8
• Molecular Weight: 788.86 g/mol
• Exact Mass: 788.33
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCC(=O)N4CCN(c5ccc(-c6cnc(CCc7ccco7)n7cnnc67)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C42H44N8O8/c51-36-15-13-34(40(53)45-36)50-41(54)32-7-1-4-29(38(32)42(50)55)5-2-21-56-24-25-57-23-16-37(52)48-19-17-47(18-20-48)30-10-8-28(9-11-30)33-26-43-35(49-27-44-46-39(33)49)14-12-31-6-3-22-58-31/h1,3-4,6-11,22,26-27,34H,2,5,12-21,23-25H2,(H,45,51,53)
• InChIKey: PATRGCGSDKVBTD-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 181.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.86
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione (CID 165046840) is 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(CCCOCCOCCC(=O)N4CCN(c5ccc(-c6cnc(CCc7ccco7)n7cnnc67)cc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione?

The InChIKey is PATRGCGSDKVBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N8O8/c51-36-15-13-34(40(53)45-36)50-41(54)32-7-1-4-29(38(32)42(50)55)5-2-21-56-24-25-57-23-16-37(52)48-19-17-47(18-20-48)30-10-8-28(9-11-30)33-26-43-35(49-27-44-46-39(33)49)14-12-31-6-3-22-58-31/h1,3-4,6-11,22,26-27,34H,2,5,12-21,23-25H2,(H,45,51,53).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione has a molecular weight of 788.86 g/mol, XLogP of 3.28, 16 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[3-[2-[3-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]propyl]isoindole-1,3-dione is sourced from PubChem (CID 165046840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).