2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione

C44H49N9O6 — CID 164989644

About 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[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-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione (PubChem CID 164989644) has the molecular formula C44H49N9O6 and a molecular weight of 799.93 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[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-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione
• PubChem CID: 164989644
• Molecular Formula: C44H49N9O6
• Molecular Weight: 799.93 g/mol
• Exact Mass: 799.38
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCCCCCCC(=O)N4CCN(c5ccc(-c6cnc(CCc7ccco7)n7cnnc67)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C44H49N9O6/c54-38-21-19-36(42(56)48-38)53-43(57)33-11-8-12-35(40(33)44(53)58)45-22-7-5-3-1-2-4-6-13-39(55)51-25-23-50(24-26-51)31-16-14-30(15-17-31)34-28-46-37(52-29-47-49-41(34)52)20-18-32-10-9-27-59-32/h8-12,14-17,27-29,36,45H,1-7,13,18-26H2,(H,48,54,56)
• InChIKey: GRCIBCXVLYMUFN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 175.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.93
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[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-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione (CID 164989644) is 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[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-[2-(furan-2-yl)ethyl]-[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-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCCCCCCC(=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-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-10-oxodecyl]amino]isoindole-1,3-dione?

The InChIKey is GRCIBCXVLYMUFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N9O6/c54-38-21-19-36(42(56)48-38)53-43(57)33-11-8-12-35(40(33)44(53)58)45-22-7-5-3-1-2-4-6-13-39(55)51-25-23-50(24-26-51)31-16-14-30(15-17-31)34-28-46-37(52-29-47-49-41(34)52)20-18-32-10-9-27-59-32/h8-12,14-17,27-29,36,45H,1-7,13,18-26H2,(H,48,54,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[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-[2-(furan-2-yl)ethyl]-[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 799.93 g/mol, XLogP of 5.45, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[10-[4-[4-[5-[2-(furan-2-yl)ethyl]-[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 164989644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).