4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid

C30H36FN5O5 — CID 134441254

About 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid

4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 134441254) has the molecular formula C30H36FN5O5 and a molecular weight of 565.65 g/mol. Its IUPAC name is 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid
• PubChem CID: 134441254
• Molecular Formula: C30H36FN5O5
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.27
• IUPAC Name: 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid
• SMILES: O=C1CCC(N2Cc3cc(F)c(N4CCC(CN5CCN(c6ccc(C(=O)O)cc6)CC5)CC4)cc3C2=O)C(O)N1
• InChI: InChI=1S/C30H36FN5O5/c31-24-15-21-18-36(25-5-6-27(37)32-28(25)38)29(39)23(21)16-26(24)35-9-7-19(8-10-35)17-33-11-13-34(14-12-33)22-3-1-20(2-4-22)30(40)41/h1-4,15-16,19,25,28,38H,5-14,17-18H2,(H,32,37)(H,40,41)
• InChIKey: ZZSYFQHDVQRNAK-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 116.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid?

The IUPAC name of 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid (CID 134441254) is 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid.

What is the SMILES notation for 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid?

The canonical SMILES for 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid is O=C1CCC(N2Cc3cc(F)c(N4CCC(CN5CCN(c6ccc(C(=O)O)cc6)CC5)CC4)cc3C2=O)C(O)N1.

What is the InChIKey of 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid?

The InChIKey is ZZSYFQHDVQRNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O5/c31-24-15-21-18-36(25-5-6-27(37)32-28(25)38)29(39)23(21)16-26(24)35-9-7-19(8-10-35)17-33-11-13-34(14-12-33)22-3-1-20(2-4-22)30(40)41/h1-4,15-16,19,25,28,38H,5-14,17-18H2,(H,32,37)(H,40,41).

What are the key properties of 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid?

4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 565.65 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-[6-fluoro-2-(2-hydroxy-6-oxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 134441254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).