2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione

C46H48N6O8S — CID 170315785

About 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 170315785) has the molecular formula C46H48N6O8S and a molecular weight of 844.99 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 170315785
• Molecular Formula: C46H48N6O8S
• Molecular Weight: 844.99 g/mol
• Exact Mass: 844.33
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(N4CCN(CCCN5CCN(CCOc6ccc(Oc7c(-c8ccc(O)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H48N6O8S/c53-32-5-2-30(3-6-32)43-42(37-13-7-33(54)29-40(37)61-43)60-35-10-8-34(9-11-35)59-27-26-50-20-18-48(19-21-50)16-1-17-49-22-24-51(25-23-49)31-4-12-36-38(28-31)46(58)52(45(36)57)39-14-15-41(55)47-44(39)56/h2-13,28-29,39,53-54H,1,14-27H2,(H,47,55,56)
• InChIKey: SEVOGFXSAKGWGF-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 155.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.99
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione (CID 170315785) is 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(N4CCN(CCCN5CCN(CCOc6ccc(Oc7c(-c8ccc(O)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is SEVOGFXSAKGWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H48N6O8S/c53-32-5-2-30(3-6-32)43-42(37-13-7-33(54)29-40(37)61-43)60-35-10-8-34(9-11-35)59-27-26-50-20-18-48(19-21-50)16-1-17-49-22-24-51(25-23-49)31-4-12-36-38(28-31)46(58)52(45(36)57)39-14-15-41(55)47-44(39)56/h2-13,28-29,39,53-54H,1,14-27H2,(H,47,55,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 844.99 g/mol, XLogP of 5.38, 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)-5-[4-[3-[4-[2-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperazin-1-yl]propyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 170315785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).