3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C42H40N4O6S — CID 167181182

About 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167181182) has the molecular formula C42H40N4O6S and a molecular weight of 728.87 g/mol. Its IUPAC name is 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167181182
• Molecular Formula: C42H40N4O6S
• Molecular Weight: 728.87 g/mol
• Exact Mass: 728.27
• IUPAC Name: 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(N4CC(CN5CCC(c6ccc(Oc7c(-c8ccc(O)cc8)sc8cc(O)ccc78)cc6)CC5)C4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H40N4O6S/c47-31-6-1-28(2-7-31)40-39(35-12-8-32(48)20-37(35)53-40)52-33-9-3-26(4-10-33)27-15-17-44(18-16-27)21-25-22-45(23-25)30-5-11-34-29(19-30)24-46(42(34)51)36-13-14-38(49)43-41(36)50/h1-12,19-20,25,27,36,47-48H,13-18,21-24H2,(H,43,49,50)
• InChIKey: YBECJGWBGAMGIW-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 122.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.87
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
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-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167181182) is 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(N4CC(CN5CCC(c6ccc(Oc7c(-c8ccc(O)cc8)sc8cc(O)ccc78)cc6)CC5)C4)ccc3C2=O)C(=O)N1.

What is the InChIKey of 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is YBECJGWBGAMGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O6S/c47-31-6-1-28(2-7-31)40-39(35-12-8-32(48)20-37(35)53-40)52-33-9-3-26(4-10-33)27-15-17-44(18-16-27)21-25-22-45(23-25)30-5-11-34-29(19-30)24-46(42(34)51)36-13-14-38(49)43-41(36)50/h1-12,19-20,25,27,36,47-48H,13-18,21-24H2,(H,43,49,50).

What are the key properties of 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 728.87 g/mol, XLogP of 6.85, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-[[4-[4-[[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]oxy]phenyl]piperidin-1-yl]methyl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167181182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).