[3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid

C47H49BFN5O7S — CID 174144223

About [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid

[3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid (PubChem CID 174144223) has the molecular formula C47H49BFN5O7S and a molecular weight of 857.81 g/mol. Its IUPAC name is [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid.

Molecular Properties

• Compound Name: [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid
• PubChem CID: 174144223
• Molecular Formula: C47H49BFN5O7S
• Molecular Weight: 857.81 g/mol
• Exact Mass: 857.34
• IUPAC Name: [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid
• SMILES: O=C1CCC(N2Cc3cc(N4CCN(CCCN5CCC(COc6ccc(C(=O)c7c(-c8ccc(F)cc8)sc8cc(B(O)O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1
• InChI: InChI=1S/C47H49BFN5O7S/c49-35-7-2-32(3-8-35)45-43(39-12-6-34(48(59)60)27-41(39)62-45)44(56)31-4-10-37(11-5-31)61-29-30-16-20-51(21-17-30)18-1-19-52-22-24-53(25-23-52)36-9-13-38-33(26-36)28-54(47(38)58)40-14-15-42(55)50-46(40)57/h2-13,26-27,30,40,59-60H,1,14-25,28-29H2,(H,50,55,57)
• InChIKey: ZMQACXBAJCXIKH-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 142.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.81
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	3
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 [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid?

The IUPAC name of [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid (CID 174144223) is [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid.

What is the SMILES notation for [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid?

The canonical SMILES for [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid is O=C1CCC(N2Cc3cc(N4CCN(CCCN5CCC(COc6ccc(C(=O)c7c(-c8ccc(F)cc8)sc8cc(B(O)O)ccc78)cc6)CC5)CC4)ccc3C2=O)C(=O)N1.

What is the InChIKey of [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid?

The InChIKey is ZMQACXBAJCXIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49BFN5O7S/c49-35-7-2-32(3-8-35)45-43(39-12-6-34(48(59)60)27-41(39)62-45)44(56)31-4-10-37(11-5-31)61-29-30-16-20-51(21-17-30)18-1-19-52-22-24-53(25-23-52)36-9-13-38-33(26-36)28-54(47(38)58)40-14-15-42(55)50-46(40)57/h2-13,26-27,30,40,59-60H,1,14-25,28-29H2,(H,50,55,57).

What are the key properties of [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid?

[3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid has a molecular weight of 857.81 g/mol, XLogP of 4.68, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[1-[3-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]propyl]piperidin-4-yl]methoxy]benzoyl]-2-(4-fluorophenyl)-1-benzothiophen-6-yl]boronic acid is sourced from PubChem (CID 174144223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).