tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate

C34H49FN6O5 — CID 165137062

About tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate (PubChem CID 165137062) has the molecular formula C34H49FN6O5 and a molecular weight of 640.80 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate
• PubChem CID: 165137062
• Molecular Formula: C34H49FN6O5
• Molecular Weight: 640.80 g/mol
• Exact Mass: 640.37
• IUPAC Name: tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CC2CCC(CN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC2)CC1
• InChI: InChI=1S/C34H49FN6O5/c1-34(2,3)46-33(45)40-16-12-38(13-17-40)21-24-6-4-23(5-7-24)20-37-10-14-39(15-11-37)29-18-25-22-41(32(44)26(25)19-27(29)35)28-8-9-30(42)36-31(28)43/h18-19,23-24,28H,4-17,20-22H2,1-3H3,(H,36,42,43)
• InChIKey: XRWJYWOFVQINGU-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 105.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.80
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate (CID 165137062) is tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC2CCC(CN3CCN(c4cc5c(cc4F)C(=O)N(C4CCC(=O)NC4=O)C5)CC3)CC2)CC1.

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

The InChIKey is XRWJYWOFVQINGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FN6O5/c1-34(2,3)46-33(45)40-16-12-38(13-17-40)21-24-6-4-23(5-7-24)20-37-10-14-39(15-11-37)29-18-25-22-41(32(44)26(25)19-27(29)35)28-8-9-30(42)36-31(28)43/h18-19,23-24,28H,4-17,20-22H2,1-3H3,(H,36,42,43).

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

tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate has a molecular weight of 640.80 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[4-[2-(2,6-dioxopiperidin-3-yl)-6-fluoro-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]cyclohexyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 165137062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).