tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate

C24H27N7O6 — CID 156507853

About tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate (PubChem CID 156507853) has the molecular formula C24H27N7O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate
• PubChem CID: 156507853
• Molecular Formula: C24H27N7O6
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.20
• IUPAC Name: tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)C1
• InChI: InChI=1S/C24H27N7O6/c1-24(2,3)37-23(36)29-11-14(12-29)30-10-13(27-28-30)9-25-16-6-4-5-15-19(16)22(35)31(21(15)34)17-7-8-18(32)26-20(17)33/h4-6,10,14,17,25H,7-9,11-12H2,1-3H3,(H,26,32,33)
• InChIKey: FTZMPVBYWJQWJF-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 155.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	1.08
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 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate (CID 156507853) is tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2cc(CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)C1.

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

The InChIKey is FTZMPVBYWJQWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O6/c1-24(2,3)37-23(36)29-11-14(12-29)30-10-13(27-28-30)9-25-16-6-4-5-15-19(16)22(35)31(21(15)34)17-7-8-18(32)26-20(17)33/h4-6,10,14,17,25H,7-9,11-12H2,1-3H3,(H,26,32,33).

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

tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate has a molecular weight of 509.52 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]triazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 156507853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).