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

C45H48BN5O6 — CID 166021137

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

[4-[(Z)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (PubChem CID 166021137) has the molecular formula C45H48BN5O6 and a molecular weight of 765.72 g/mol. Its IUPAC name is [4-[(Z)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-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)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
• PubChem CID: 166021137
• Molecular Formula: C45H48BN5O6
• Molecular Weight: 765.72 g/mol
• Exact Mass: 765.37
• IUPAC Name: [4-[(Z)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid
• SMILES: CC/C(=C(\c1ccc(B(O)O)cc1)c1ccc(N2CCN(C(=O)N3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1
• InChI: InChI=1S/C45H48BN5O6/c1-2-38(31-6-4-3-5-7-31)42(32-8-13-36(14-9-32)46(56)57)33-10-15-37(16-11-33)48-24-26-50(27-25-48)45(55)49-22-20-30(21-23-49)34-12-17-39-35(28-34)29-51(44(39)54)40-18-19-41(52)47-43(40)53/h3-17,28,30,40,56-57H,2,18-27,29H2,1H3,(H,47,52,53)/b42-38-
• InChIKey: FJDODFLDRYGVOT-CWAJCWQHSA-N
• XLogP: 4.62
• TPSA: 133.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.72
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-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)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid (CID 166021137) is [4-[(Z)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-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)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-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)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is CC/C(=C(\c1ccc(B(O)O)cc1)c1ccc(N2CCN(C(=O)N3CCC(c4ccc5c(c4)CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1)c1ccccc1.

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

The InChIKey is FJDODFLDRYGVOT-CWAJCWQHSA-N. The full InChI is InChI=1S/C45H48BN5O6/c1-2-38(31-6-4-3-5-7-31)42(32-8-13-36(14-9-32)46(56)57)33-10-15-37(16-11-33)48-24-26-50(27-25-48)45(55)49-22-20-30(21-23-49)34-12-17-39-35(28-34)29-51(44(39)54)40-18-19-41(52)47-43(40)53/h3-17,28,30,40,56-57H,2,18-27,29H2,1H3,(H,47,52,53)/b42-38-.

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

[4-[(Z)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid has a molecular weight of 765.72 g/mol, XLogP of 4.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-1-[4-[4-[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidine-1-carbonyl]piperazin-1-yl]phenyl]-2-phenylbut-1-enyl]phenyl]boronic acid is sourced from PubChem (CID 166021137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).