tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate

C33H40FN7O7 — CID 155469809

About tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate

tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate (PubChem CID 155469809) has the molecular formula C33H40FN7O7 and a molecular weight of 665.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate
• PubChem CID: 155469809
• Molecular Formula: C33H40FN7O7
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.30
• IUPAC Name: tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(C(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cn3)CC2)CC1
• InChI: InChI=1S/C33H40FN7O7/c1-32(2,3)48-31(47)39-15-11-33(34,12-16-39)30(46)38-13-9-21(10-14-38)40-19-20(18-36-40)17-35-23-6-4-5-22-26(23)29(45)41(28(22)44)24-7-8-25(42)37-27(24)43/h4-6,18-19,21,24,35H,7-17H2,1-3H3,(H,37,42,43)
• InChIKey: KEROZPLSNGLNET-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 163.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate (CID 155469809) is tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(F)(C(=O)N2CCC(n3cc(CNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cn3)CC2)CC1.

What is the InChIKey of tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate?

The InChIKey is KEROZPLSNGLNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN7O7/c1-32(2,3)48-31(47)39-15-11-33(34,12-16-39)30(46)38-13-9-21(10-14-38)40-19-20(18-36-40)17-35-23-6-4-5-22-26(23)29(45)41(28(22)44)24-7-8-25(42)37-27(24)43/h4-6,18-19,21,24,35H,7-17H2,1-3H3,(H,37,42,43).

What are the key properties of tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate?

tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate has a molecular weight of 665.72 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]pyrazol-1-yl]piperidine-1-carbonyl]-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 155469809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).