[4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid

C43H44BN5O7S — CID 169268363

About [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid

[4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid (PubChem CID 169268363) has the molecular formula C43H44BN5O7S and a molecular weight of 785.73 g/mol. Its IUPAC name is [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid
• PubChem CID: 169268363
• Molecular Formula: C43H44BN5O7S
• Molecular Weight: 785.73 g/mol
• Exact Mass: 785.31
• IUPAC Name: [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc(Oc7c(-c8ccc(B(O)O)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C43H44BN5O7S/c50-33-8-12-36-38(24-33)57-41(28-1-3-30(4-2-28)44(54)55)40(36)56-34-9-5-31(6-10-34)47-17-15-27(16-18-47)25-46-19-21-48(22-20-46)32-7-11-35-29(23-32)26-49(43(35)53)37-13-14-39(51)45-42(37)52/h1-12,23-24,27,37,50,54-55H,13-22,25-26H2,(H,45,51,52)
• InChIKey: BRKFRVLMEFIVQA-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 146.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.73
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid?

The IUPAC name of [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid (CID 169268363) is [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid.

What is the SMILES notation for [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid?

The canonical SMILES for [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid is O=C1CCC(N2Cc3cc(N4CCN(CC5CCN(c6ccc(Oc7c(-c8ccc(B(O)O)cc8)sc8cc(O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid?

The InChIKey is BRKFRVLMEFIVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44BN5O7S/c50-33-8-12-36-38(24-33)57-41(28-1-3-30(4-2-28)44(54)55)40(36)56-34-9-5-31(6-10-34)47-17-15-27(16-18-47)25-46-19-21-48(22-20-46)32-7-11-35-29(23-32)26-49(43(35)53)37-13-14-39(51)45-42(37)52/h1-12,23-24,27,37,50,54-55H,13-22,25-26H2,(H,45,51,52).

What are the key properties of [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid?

[4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid has a molecular weight of 785.73 g/mol, XLogP of 4.55, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenoxy]-6-hydroxy-1-benzothiophen-2-yl]phenyl]boronic acid is sourced from PubChem (CID 169268363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).