5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C44H50N10O7 — CID 166116828

About 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166116828) has the molecular formula C44H50N10O7 and a molecular weight of 830.95 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• PubChem CID: 166116828
• Molecular Formula: C44H50N10O7
• Molecular Weight: 830.95 g/mol
• Exact Mass: 830.39
• IUPAC Name: 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
• SMILES: Cc1cc(-c2ncnn3cc(N4CCN(C(=O)CC5CCCCN5C(=O)c5ccc(OC6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
• InChI: InChI=1S/C44H50N10O7/c1-27-21-29(8-9-30(27)24-45-41(58)39-49-43(61-50-39)44(2,3)4)38-34-22-32(25-54(34)47-26-46-38)51-17-19-52(20-18-51)37(56)23-31-7-5-6-16-53(31)42(59)28-10-12-33(13-11-28)60-35-14-15-36(55)48-40(35)57/h8-13,21-22,25-26,31,35H,5-7,14-20,23-24H2,1-4H3,(H,45,58)(H,48,55,57)
• InChIKey: VVFUACGYTKMPRN-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 197.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.95
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166116828) is 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(N4CCN(C(=O)CC5CCCCN5C(=O)c5ccc(OC6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.

What is the InChIKey of 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

The InChIKey is VVFUACGYTKMPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N10O7/c1-27-21-29(8-9-30(27)24-45-41(58)39-49-43(61-50-39)44(2,3)4)38-34-22-32(25-54(34)47-26-46-38)51-17-19-52(20-18-51)37(56)23-31-7-5-6-16-53(31)42(59)28-10-12-33(13-11-28)60-35-14-15-36(55)48-40(35)57/h8-13,21-22,25-26,31,35H,5-7,14-20,23-24H2,1-4H3,(H,45,58)(H,48,55,57).

What are the key properties of 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?

5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 830.95 g/mol, XLogP of 4.23, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[[4-[6-[4-[2-[1-[4-(2,6-dioxopiperidin-3-yl)oxybenzoyl]piperidin-2-yl]acetyl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166116828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).