2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione

C39H40N10O6 — CID 155048017

About 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione (PubChem CID 155048017) has the molecular formula C39H40N10O6 and a molecular weight of 744.81 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
• PubChem CID: 155048017
• Molecular Formula: C39H40N10O6
• Molecular Weight: 744.81 g/mol
• Exact Mass: 744.31
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5ccc(-c6ncc(NCc7ccco7)n7cnnc67)cc5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H40N10O6/c50-32-15-14-30(37(52)44-32)49-38(53)28-7-4-8-29(34(28)39(49)54)40-16-3-1-2-9-33(51)47-19-17-46(18-20-47)26-12-10-25(11-13-26)35-36-45-43-24-48(36)31(23-42-35)41-22-27-6-5-21-55-27/h4-8,10-13,21,23-24,30,40-41H,1-3,9,14-20,22H2,(H,44,50,52)
• InChIKey: MPNJRFNFKXQQHG-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 187.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.81
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
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-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione (CID 155048017) is 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(NCCCCCC(=O)N4CCN(c5ccc(-c6ncc(NCc7ccco7)n7cnnc67)cc5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?

The InChIKey is MPNJRFNFKXQQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N10O6/c50-32-15-14-30(37(52)44-32)49-38(53)28-7-4-8-29(34(28)39(49)54)40-16-3-1-2-9-33(51)47-19-17-46(18-20-47)26-12-10-25(11-13-26)35-36-45-43-24-48(36)31(23-42-35)41-22-27-6-5-21-55-27/h4-8,10-13,21,23-24,30,40-41H,1-3,9,14-20,22H2,(H,44,50,52).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione has a molecular weight of 744.81 g/mol, XLogP of 3.72, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-4-[[6-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-a]pyrazin-8-yl]phenyl]piperazin-1-yl]-6-oxohexyl]amino]isoindole-1,3-dione is sourced from PubChem (CID 155048017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).