3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C43H42BrN3O6S — CID 164812196

About 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 164812196) has the molecular formula C43H42BrN3O6S and a molecular weight of 808.80 g/mol. Its IUPAC name is 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 164812196
• Molecular Formula: C43H42BrN3O6S
• Molecular Weight: 808.80 g/mol
• Exact Mass: 807.20
• IUPAC Name: 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CCCC4CCN(CCOc5ccc(Oc6c(-c7ccc(Br)cc7)sc7cc(O)ccc67)cc5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H42BrN3O6S/c44-31-7-5-29(6-8-31)41-40(36-15-9-32(48)25-38(36)54-41)53-34-12-10-33(11-13-34)52-23-22-46-20-18-27(19-21-46)2-1-3-28-4-14-35-30(24-28)26-47(43(35)51)37-16-17-39(49)45-42(37)50/h4-15,24-25,27,37,48H,1-3,16-23,26H2,(H,45,49,50)
• InChIKey: USVXUBAJWQXDPK-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.80
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 164812196) is 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CCCC4CCN(CCOc5ccc(Oc6c(-c7ccc(Br)cc7)sc7cc(O)ccc67)cc5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is USVXUBAJWQXDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42BrN3O6S/c44-31-7-5-29(6-8-31)41-40(36-15-9-32(48)25-38(36)54-41)53-34-12-10-33(11-13-34)52-23-22-46-20-18-27(19-21-46)2-1-3-28-4-14-35-30(24-28)26-47(43(35)51)37-16-17-39(49)45-42(37)50/h4-15,24-25,27,37,48H,1-3,16-23,26H2,(H,45,49,50).

What are the key properties of 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 808.80 g/mol, XLogP of 8.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[1-[2-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]ethyl]piperidin-4-yl]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 164812196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).