3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C46H46FN5O5S — CID 170315772

About 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170315772) has the molecular formula C46H46FN5O5S and a molecular weight of 799.97 g/mol. Its IUPAC name is 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170315772
• Molecular Formula: C46H46FN5O5S
• Molecular Weight: 799.97 g/mol
• Exact Mass: 799.32
• IUPAC Name: 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CCC(CCCN5CCN(c6ccc(C(=O)c7c(-c8ccc(F)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C46H46FN5O5S/c47-33-7-3-31(4-8-33)44-42(38-14-12-36(53)27-40(38)58-44)43(55)30-5-9-34(10-6-30)51-24-22-49(23-25-51)19-1-2-29-17-20-50(21-18-29)35-11-13-37-32(26-35)28-52(46(37)57)39-15-16-41(54)48-45(39)56/h3-14,26-27,29,39,53H,1-2,15-25,28H2,(H,48,54,56)
• InChIKey: WSGPQKCXAOSPAI-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 113.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.97
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170315772) is 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CCC(CCCN5CCN(c6ccc(C(=O)c7c(-c8ccc(F)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is WSGPQKCXAOSPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46FN5O5S/c47-33-7-3-31(4-8-33)44-42(38-14-12-36(53)27-40(38)58-44)43(55)30-5-9-34(10-6-30)51-24-22-49(23-25-51)19-1-2-29-17-20-50(21-18-29)35-11-13-37-32(26-35)28-52(46(37)57)39-15-16-41(54)48-45(39)56/h3-14,26-27,29,39,53H,1-2,15-25,28H2,(H,48,54,56).

What are the key properties of 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 799.97 g/mol, XLogP of 7.22, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[3-[4-[4-[2-(4-fluorophenyl)-6-hydroxy-1-benzothiophene-3-carbonyl]phenyl]piperazin-1-yl]propyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170315772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).