2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione

C46H45N5O7S — CID 169268271

About 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione (PubChem CID 169268271) has the molecular formula C46H45N5O7S and a molecular weight of 811.96 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione
• PubChem CID: 169268271
• Molecular Formula: C46H45N5O7S
• Molecular Weight: 811.96 g/mol
• Exact Mass: 811.30
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(C4CCN(CCCN5CCN(c6ccc(C(=O)c7c(-c8ccc(O)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H45N5O7S/c52-33-9-4-30(5-10-33)43-41(36-13-11-34(53)27-39(36)59-43)42(55)29-2-7-32(8-3-29)50-24-22-49(23-25-50)19-1-18-48-20-16-28(17-21-48)31-6-12-35-37(26-31)46(58)51(45(35)57)38-14-15-40(54)47-44(38)56/h2-13,26-28,38,52-53H,1,14-25H2,(H,47,54,56)
• InChIKey: PRFCKHBOQGTHDA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 150.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.96
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione (CID 169268271) is 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(C4CCN(CCCN5CCN(c6ccc(C(=O)c7c(-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-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione?

The InChIKey is PRFCKHBOQGTHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H45N5O7S/c52-33-9-4-30(5-10-33)43-41(36-13-11-34(53)27-39(36)59-43)42(55)29-2-7-32(8-3-29)50-24-22-49(23-25-50)19-1-18-48-20-16-28(17-21-48)31-6-12-35-37(26-31)46(58)51(45(35)57)38-14-15-40(54)47-44(38)56/h2-13,26-28,38,52-53H,1,14-25H2,(H,47,54,56).

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione has a molecular weight of 811.96 g/mol, XLogP of 6.00, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[1-[3-[4-[4-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 169268271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).