[4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid

C47H54BN5O6 — CID 165407033

About [4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid

[4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (PubChem CID 165407033) has the molecular formula C47H54BN5O6 and a molecular weight of 795.79 g/mol. Its IUPAC name is [4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
• PubChem CID: 165407033
• Molecular Formula: C47H54BN5O6
• Molecular Weight: 795.79 g/mol
• Exact Mass: 795.42
• IUPAC Name: [4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
• SMILES: CC/C(=C(\c1ccc(OCCN2CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccc(B(O)O)cc1)c1ccccc1
• InChI: InChI=1S/C47H54BN5O6/c1-2-41(34-6-4-3-5-7-34)45(35-8-12-38(13-9-35)48(57)58)36-10-15-40(16-11-36)59-29-28-50-24-26-51(27-25-50)31-33-20-22-52(23-21-33)39-14-17-42-37(30-39)32-53(47(42)56)43-18-19-44(54)49-46(43)55/h3-17,30,33,43,57-58H,2,18-29,31-32H2,1H3,(H,49,54,55)/b45-41+
• InChIKey: KNJAMZGBBBEBDI-LYMKOHMFSA-N
• XLogP: 4.41
• TPSA: 125.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	795.79
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (CID 165407033) is [4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid.

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

The canonical SMILES for [4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is CC/C(=C(\c1ccc(OCCN2CCN(CC3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccc(B(O)O)cc1)c1ccccc1.

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

The InChIKey is KNJAMZGBBBEBDI-LYMKOHMFSA-N. The full InChI is InChI=1S/C47H54BN5O6/c1-2-41(34-6-4-3-5-7-34)45(35-8-12-38(13-9-35)48(57)58)36-10-15-40(16-11-36)59-29-28-50-24-26-51(27-25-50)31-33-20-22-52(23-21-33)39-14-17-42-37(30-39)32-53(47(42)56)43-18-19-44(54)49-46(43)55/h3-17,30,33,43,57-58H,2,18-29,31-32H2,1H3,(H,49,54,55)/b45-41+.

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

[4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid has a molecular weight of 795.79 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-1-[4-[2-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is sourced from PubChem (CID 165407033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).