[tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate

C42H48N8O6 — CID 170946411

About [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate

[tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate (PubChem CID 170946411) has the molecular formula C42H48N8O6 and a molecular weight of 760.90 g/mol. Its IUPAC name is [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate.

Molecular Properties

• Compound Name: [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate
• PubChem CID: 170946411
• Molecular Formula: C42H48N8O6
• Molecular Weight: 760.90 g/mol
• Exact Mass: 760.37
• IUPAC Name: [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate
• SMILES: Cc1cc(-c2ncnn3cc(CCCCN4CCC(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CN(C(=O)OC(=O)c1ncon1)C(C)(C)C
• InChI: InChI=1S/C42H48N8O6/c1-27-21-32(12-13-33(27)24-49(42(2,3)4)41(54)56-40(53)38-44-26-55-47-38)37-35-22-28(23-50(35)45-25-43-37)7-5-6-18-48-19-16-30(17-20-48)29-8-10-31(11-9-29)34-14-15-36(51)46-39(34)52/h8-13,21-23,25-26,30,34H,5-7,14-20,24H2,1-4H3,(H,46,51,52)
• InChIKey: HSDMNSQEEOYTEA-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 165.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.90
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate?

The IUPAC name of [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate (CID 170946411) is [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate.

What is the SMILES notation for [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate?

The canonical SMILES for [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate is Cc1cc(-c2ncnn3cc(CCCCN4CCC(c5ccc(C6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CN(C(=O)OC(=O)c1ncon1)C(C)(C)C.

What is the InChIKey of [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate?

The InChIKey is HSDMNSQEEOYTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O6/c1-27-21-32(12-13-33(27)24-49(42(2,3)4)41(54)56-40(53)38-44-26-55-47-38)37-35-22-28(23-50(35)45-25-43-37)7-5-6-18-48-19-16-30(17-20-48)29-8-10-31(11-9-29)34-14-15-36(51)46-39(34)52/h8-13,21-23,25-26,30,34H,5-7,14-20,24H2,1-4H3,(H,46,51,52).

What are the key properties of [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate?

[tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate has a molecular weight of 760.90 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [tert-butyl-[[4-[6-[4-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate is sourced from PubChem (CID 170946411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).