tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate

C28H39N5O6 — CID 177044180

About tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate

tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate (PubChem CID 177044180) has the molecular formula C28H39N5O6 and a molecular weight of 541.65 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate
• PubChem CID: 177044180
• Molecular Formula: C28H39N5O6
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.29
• IUPAC Name: tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C28H39N5O6/c1-28(2,3)39-27(38)32-17-15-31(16-18-32)14-7-5-4-6-13-29-20-10-8-9-19-23(20)26(37)33(25(19)36)21-11-12-22(34)30-24(21)35/h8-10,21,29H,4-7,11-18H2,1-3H3,(H,30,34,35)
• InChIKey: STLYURXUOAEIIW-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 128.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate (CID 177044180) is tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate?

The InChIKey is STLYURXUOAEIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O6/c1-28(2,3)39-27(38)32-17-15-31(16-18-32)14-7-5-4-6-13-29-20-10-8-9-19-23(20)26(37)33(25(19)36)21-11-12-22(34)30-24(21)35/h8-10,21,29H,4-7,11-18H2,1-3H3,(H,30,34,35).

What are the key properties of tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate?

tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]hexyl]piperazine-1-carboxylate is sourced from PubChem (CID 177044180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).