tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate

C34H42FN5O6 — CID 134414323

About tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate

tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 134414323) has the molecular formula C34H42FN5O6 and a molecular weight of 635.74 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate
• PubChem CID: 134414323
• Molecular Formula: C34H42FN5O6
• Molecular Weight: 635.74 g/mol
• Exact Mass: 635.31
• IUPAC Name: tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCN(CC3CCN(c4cc5c(cc4F)C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1
• InChI: InChI=1S/C34H42FN5O6/c1-34(2,3)46-33(45)22-4-6-23(7-5-22)38-16-14-37(15-17-38)20-21-10-12-39(13-11-21)28-19-25-24(18-26(28)35)31(43)40(32(25)44)27-8-9-29(41)36-30(27)42/h4-7,18-19,21,27,31,43H,8-17,20H2,1-3H3,(H,36,41,42)
• InChIKey: VQBWDNUMHNVVHS-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.74
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate?

The IUPAC name of tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate (CID 134414323) is tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate.

What is the SMILES notation for tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate?

The canonical SMILES for tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate is CC(C)(C)OC(=O)c1ccc(N2CCN(CC3CCN(c4cc5c(cc4F)C(O)N(C4CCC(=O)NC4=O)C5=O)CC3)CC2)cc1.

What is the InChIKey of tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate?

The InChIKey is VQBWDNUMHNVVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O6/c1-34(2,3)46-33(45)22-4-6-23(7-5-22)38-16-14-37(15-17-38)20-21-10-12-39(13-11-21)28-19-25-24(18-26(28)35)31(43)40(32(25)44)27-8-9-29(41)36-30(27)42/h4-7,18-19,21,27,31,43H,8-17,20H2,1-3H3,(H,36,41,42).

What are the key properties of tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate?

tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 635.74 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-hydroxy-3-oxo-1H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 134414323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).