tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate

C29H34N4O6 — CID 155677835

About tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate

tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate (PubChem CID 155677835) has the molecular formula C29H34N4O6 and a molecular weight of 534.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate
• PubChem CID: 155677835
• Molecular Formula: C29H34N4O6
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.25
• IUPAC Name: tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCC(N2CC(C#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1
• InChI: InChI=1S/C29H34N4O6/c1-29(2,3)39-25(35)17-31-12-10-20(11-13-31)32-15-19(16-32)5-4-18-6-7-21-22(14-18)28(38)33(27(21)37)23-8-9-24(34)30-26(23)36/h6-7,14,19-20,23H,8-13,15-17H2,1-3H3,(H,30,34,36)
• InChIKey: FOONCOJYAFWVMX-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate (CID 155677835) is tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CCC(N2CC(C#Cc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)CC1.

What is the InChIKey of tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate?

The InChIKey is FOONCOJYAFWVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6/c1-29(2,3)39-25(35)17-31-12-10-20(11-13-31)32-15-19(16-32)5-4-18-6-7-21-22(14-18)28(38)33(27(21)37)23-8-9-24(34)30-26(23)36/h6-7,14,19-20,23H,8-13,15-17H2,1-3H3,(H,30,34,36).

What are the key properties of tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate?

tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate has a molecular weight of 534.61 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 155677835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).