tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate

C28H32N6O7 — CID 167227289

About tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate

tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 167227289) has the molecular formula C28H32N6O7 and a molecular weight of 564.60 g/mol. Its IUPAC name is tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 167227289
• Molecular Formula: C28H32N6O7
• Molecular Weight: 564.60 g/mol
• Exact Mass: 564.23
• IUPAC Name: tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1ccc(N2CCN(CNOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1
• InChI: InChI=1S/C28H32N6O7/c1-28(2,3)40-27(39)17-4-8-22(29-15-17)33-12-10-32(11-13-33)16-30-41-18-5-6-19-20(14-18)26(38)34(25(19)37)21-7-9-23(35)31-24(21)36/h4-6,8,14-15,21,30H,7,9-13,16H2,1-3H3,(H,31,35,36)
• InChIKey: DFBIIBZHHJYSML-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 150.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.60
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 167227289) is tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1ccc(N2CCN(CNOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)nc1.

What is the InChIKey of tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is DFBIIBZHHJYSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O7/c1-28(2,3)40-27(39)17-4-8-22(29-15-17)33-12-10-32(11-13-33)16-30-41-18-5-6-19-20(14-18)26(38)34(25(19)37)21-7-9-23(35)31-24(21)36/h4-6,8,14-15,21,30H,7,9-13,16H2,1-3H3,(H,31,35,36).

What are the key properties of tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate?

tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 564.60 g/mol, XLogP of 1.10, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyamino]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 167227289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).