5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C39H42N10O5 — CID 166117244

IUPAC5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)noc6c5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C39H42N10O5/c1-23-17-27(5-6-28(23)20-40-36(51)34-44-37(54-45-34)39(2,3)4)33-30-18-24(21-49(30)42-22-41-33)9-13-47-14-10-25(11-15-47)26-7-8-29-31(19-26)53-46-35(29)48-16-12-32(50)43-38(48)52/h5-8,17-19,21-22,25H,9-16,20H2,1-4H3,(H,40,51)(H,43,50,52)
InChIKeyGQPIZDXONVCRMM-UHFFFAOYSA-N
MW730.83 g/mol
LogP5.32
Rot. Bonds9

About 5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166117244) has the molecular formula C39H42N10O5 and a molecular weight of 730.83 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166117244
Molecular FormulaC39H42N10O5
Molecular Weight730.83 g/mol
Exact Mass730.33
IUPAC Name5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2ncnn3cc(CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)noc6c5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C39H42N10O5/c1-23-17-27(5-6-28(23)20-40-36(51)34-44-37(54-45-34)39(2,3)4)33-30-18-24(21-49(30)42-22-41-33)9-13-47-14-10-25(11-15-47)26-7-8-29-31(19-26)53-46-35(29)48-16-12-32(50)43-38(48)52/h5-8,17-19,21-22,25H,9-16,20H2,1-4H3,(H,40,51)(H,43,50,52)
InChIKeyGQPIZDXONVCRMM-UHFFFAOYSA-N
XLogP5.32
TPSA176.89 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166117244) is 5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2ncnn3cc(CCN4CCC(c5ccc6c(N7CCC(=O)NC7=O)noc6c5)CC4)cc23)ccc1CNC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is GQPIZDXONVCRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N10O5/c1-23-17-27(5-6-28(23)20-40-36(51)34-44-37(54-45-34)39(2,3)4)33-30-18-24(21-49(30)42-22-41-33)9-13-47-14-10-25(11-15-47)26-7-8-29-31(19-26)53-46-35(29)48-16-12-32(50)43-38(48)52/h5-8,17-19,21-22,25H,9-16,20H2,1-4H3,(H,40,51)(H,43,50,52).
What are the key properties of 5-tert-butyl-N-[[4-[6-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 730.83 g/mol, XLogP of 5.32, 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-[2-[4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1,2-benzoxazol-6-yl]piperidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166117244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).