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

C41H43N9O5 — CID 166117366

IUPAC5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(-c4nc(CN5CCC(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)co4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C41H43N9O5/c1-24-17-28(9-10-29(24)19-42-38(53)36-47-40(55-48-36)41(2,3)4)35-33-18-30(20-50(33)44-23-43-35)39-45-31(22-54-39)21-49-15-13-26(14-16-49)25-5-7-27(8-6-25)32-11-12-34(51)46-37(32)52/h5-10,17-18,20,22-23,26,32H,11-16,19,21H2,1-4H3,(H,42,53)(H,46,51,52)
InChIKeyKFVSMQCTCBSANN-UHFFFAOYSA-N
MW741.85 g/mol
LogP5.87
Rot. Bonds9

About 5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-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-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117366) has the molecular formula C41H43N9O5 and a molecular weight of 741.85 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166117366
Molecular FormulaC41H43N9O5
Molecular Weight741.85 g/mol
Exact Mass741.34
IUPAC Name5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(-c4nc(CN5CCC(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)co4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C41H43N9O5/c1-24-17-28(9-10-29(24)19-42-38(53)36-47-40(55-48-36)41(2,3)4)35-33-18-30(20-50(33)44-23-43-35)39-45-31(22-54-39)21-49-15-13-26(14-16-49)25-5-7-27(8-6-25)32-11-12-34(51)46-37(32)52/h5-10,17-18,20,22-23,26,32H,11-16,19,21H2,1-4H3,(H,42,53)(H,46,51,52)
InChIKeyKFVSMQCTCBSANN-UHFFFAOYSA-N
XLogP5.87
TPSA173.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.85
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-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-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117366) is 5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-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-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-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-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(-c4nc(CN5CCC(c6ccc(C7CCC(=O)NC7=O)cc6)CC5)co4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is KFVSMQCTCBSANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43N9O5/c1-24-17-28(9-10-29(24)19-42-38(53)36-47-40(55-48-36)41(2,3)4)35-33-18-30(20-50(33)44-23-43-35)39-45-31(22-54-39)21-49-15-13-26(14-16-49)25-5-7-27(8-6-25)32-11-12-34(51)46-37(32)52/h5-10,17-18,20,22-23,26,32H,11-16,19,21H2,1-4H3,(H,42,53)(H,46,51,52).
What are the key properties of 5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-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-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-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 741.85 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[6-[4-[[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperidin-1-yl]methyl]-1,3-oxazol-2-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 166117366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).