2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione

C41H46N10O9 — CID 166885598

About 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione (PubChem CID 166885598) has the molecular formula C41H46N10O9 and a molecular weight of 822.88 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione
• PubChem CID: 166885598
• Molecular Formula: C41H46N10O9
• Molecular Weight: 822.88 g/mol
• Exact Mass: 822.34
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)C3=C(NCCOCCOCCOCC(=O)N4CCN(c5ccc(-c6cnc(NCc7ccco7)n7cnnc67)cc5)CC4)C=CCC3C2=O)C(=O)N1
• InChI: InChI=1S/C41H46N10O9/c52-34-11-10-33(38(54)46-34)51-39(55)30-4-1-5-32(36(30)40(51)56)42-12-18-57-19-20-58-21-22-59-25-35(53)49-15-13-48(14-16-49)28-8-6-27(7-9-28)31-24-44-41(50-26-45-47-37(31)50)43-23-29-3-2-17-60-29/h1-3,5-9,17,24,26,30,33,42H,4,10-16,18-23,25H2,(H,43,44)(H,46,52,54)
• InChIKey: IADAZGVDAWMSTC-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 215.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.88
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione (CID 166885598) is 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione is O=C1CCC(N2C(=O)C3=C(NCCOCCOCCOCC(=O)N4CCN(c5ccc(-c6cnc(NCc7ccco7)n7cnnc67)cc5)CC4)C=CCC3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione?

The InChIKey is IADAZGVDAWMSTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N10O9/c52-34-11-10-33(38(54)46-34)51-39(55)30-4-1-5-32(36(30)40(51)56)42-12-18-57-19-20-58-21-22-59-25-35(53)49-15-13-48(14-16-49)28-8-6-27(7-9-28)31-24-44-41(50-26-45-47-37(31)50)43-23-29-3-2-17-60-29/h1-3,5-9,17,24,26,30,33,42H,4,10-16,18-23,25H2,(H,43,44)(H,46,52,54).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione has a molecular weight of 822.88 g/mol, XLogP of 1.29, 18 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-7-[2-[2-[2-[2-[4-[4-[5-(furan-2-ylmethylamino)-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]phenyl]piperazin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-3a,4-dihydroisoindole-1,3-dione is sourced from PubChem (CID 166885598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).