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

C45H50BN5O5 — CID 165407055

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

[4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (PubChem CID 165407055) has the molecular formula C45H50BN5O5 and a molecular weight of 751.74 g/mol. Its IUPAC name is [4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
• PubChem CID: 165407055
• Molecular Formula: C45H50BN5O5
• Molecular Weight: 751.74 g/mol
• Exact Mass: 751.39
• IUPAC Name: [4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
• SMILES: CC/C(=C(\c1ccc(B(O)O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C45H50BN5O5/c1-2-39(32-6-4-3-5-7-32)43(33-8-13-36(14-9-33)46(55)56)34-10-15-37(16-11-34)49-22-20-31(21-23-49)29-48-24-26-50(27-25-48)38-17-12-35-30-51(45(54)40(35)28-38)41-18-19-42(52)47-44(41)53/h3-17,28,31,41,55-56H,2,18-27,29-30H2,1H3,(H,47,52,53)/b43-39-
• InChIKey: XCVISMKVPKASTG-MBJURZOESA-N
• XLogP: 4.54
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	751.74
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'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-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid?

The IUPAC name of [4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (CID 165407055) is [4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid.

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

The canonical SMILES for [4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is CC/C(=C(\c1ccc(B(O)O)cc1)c1ccc(N2CCC(CN3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC2)cc1)c1ccccc1.

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

The InChIKey is XCVISMKVPKASTG-MBJURZOESA-N. The full InChI is InChI=1S/C45H50BN5O5/c1-2-39(32-6-4-3-5-7-32)43(33-8-13-36(14-9-33)46(55)56)34-10-15-37(16-11-34)49-22-20-31(21-23-49)29-48-24-26-50(27-25-48)38-17-12-35-30-51(45(54)40(35)28-38)41-18-19-42(52)47-44(41)53/h3-17,28,31,41,55-56H,2,18-27,29-30H2,1H3,(H,47,52,53)/b43-39-.

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

[4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid has a molecular weight of 751.74 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-1-[4-[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperazin-1-yl]methyl]piperidin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is sourced from PubChem (CID 165407055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).