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

C42H47N9O6 — CID 170946385

IUPAC[tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate
SMILESCc1cc(-c2ncnn3cc(C4CC4CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CN(C(=O)OC(=O)c1ncon1)C(C)(C)C
InChIInChI=1S/C42H47N9O6/c1-25-17-28(5-6-29(25)21-50(42(2,3)4)41(55)57-40(54)38-44-24-56-48-38)37-35-19-31(22-51(35)45-23-43-37)33-18-30(33)20-49-15-13-27(14-16-49)26-7-9-32(10-8-26)46-34-11-12-36(52)47-39(34)53/h5-10,17,19,22-24,27,30,33-34,46H,11-16,18,20-21H2,1-4H3,(H,47,52,53)
InChIKeyIRUMNWGLFYHTFO-UHFFFAOYSA-N
MW773.89 g/mol
LogP5.87
Rot. Bonds10

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

[tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate (PubChem CID 170946385) has the molecular formula C42H47N9O6 and a molecular weight of 773.89 g/mol. Its IUPAC name is [tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]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-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate
PubChem CID170946385
Molecular FormulaC42H47N9O6
Molecular Weight773.89 g/mol
Exact Mass773.36
IUPAC Name[tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate
SMILESCc1cc(-c2ncnn3cc(C4CC4CN4CCC(c5ccc(NC6CCC(=O)NC6=O)cc5)CC4)cc23)ccc1CN(C(=O)OC(=O)c1ncon1)C(C)(C)C
InChIInChI=1S/C42H47N9O6/c1-25-17-28(5-6-29(25)21-50(42(2,3)4)41(55)57-40(54)38-44-24-56-48-38)37-35-19-31(22-51(35)45-23-43-37)33-18-30(33)20-49-15-13-27(14-16-49)26-7-9-32(10-8-26)46-34-11-12-36(52)47-39(34)53/h5-10,17,19,22-24,27,30,33-34,46H,11-16,18,20-21H2,1-4H3,(H,47,52,53)
InChIKeyIRUMNWGLFYHTFO-UHFFFAOYSA-N
XLogP5.87
TPSA177.16 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500773.89
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]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-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate (CID 170946385) is [tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]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-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]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-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate is Cc1cc(-c2ncnn3cc(C4CC4CN4CCC(c5ccc(NC6CCC(=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-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate?
The InChIKey is IRUMNWGLFYHTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N9O6/c1-25-17-28(5-6-29(25)21-50(42(2,3)4)41(55)57-40(54)38-44-24-56-48-38)37-35-19-31(22-51(35)45-23-43-37)33-18-30(33)20-49-15-13-27(14-16-49)26-7-9-32(10-8-26)46-34-11-12-36(52)47-39(34)53/h5-10,17,19,22-24,27,30,33-34,46H,11-16,18,20-21H2,1-4H3,(H,47,52,53).
What are the key properties of [tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-methylphenyl]methyl]carbamoyl] 1,2,4-oxadiazole-3-carboxylate?
[tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]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 773.89 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl-[[4-[6-[2-[[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]methyl]cyclopropyl]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 170946385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).