tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate

C28H26F2N8O5 — CID 162722028

IUPACtert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc1C2=O
InChIInChI=1S/C28H26F2N8O5/c1-27(2,3)43-26(41)37-9-8-28(14-37)21(39)18-10-15(5-7-19(18)32-25(28)40)20-13-38(36-33-20)12-17-6-4-16(11-31-17)23-34-35-24(42-23)22(29)30/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,32,40)/t28-/m0/s1
InChIKeyXFVPIWQTGHEPTI-NDEPHWFRSA-N
MW592.56 g/mol
LogP4.14
Rot. Bonds5

About tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate

tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate (PubChem CID 162722028) has the molecular formula C28H26F2N8O5 and a molecular weight of 592.56 g/mol. Its IUPAC name is tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate
PubChem CID162722028
Molecular FormulaC28H26F2N8O5
Molecular Weight592.56 g/mol
Exact Mass592.20
IUPAC Nametert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc1C2=O
InChIInChI=1S/C28H26F2N8O5/c1-27(2,3)43-26(41)37-9-8-28(14-37)21(39)18-10-15(5-7-19(18)32-25(28)40)20-13-38(36-33-20)12-17-6-4-16(11-31-17)23-34-35-24(42-23)22(29)30/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,32,40)/t28-/m0/s1
InChIKeyXFVPIWQTGHEPTI-NDEPHWFRSA-N
XLogP4.14
TPSA158.23 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate?
The IUPAC name of tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate (CID 162722028) is tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CC[C@@]2(C1)C(=O)Nc1ccc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cn4)nn3)cc1C2=O.
What is the InChIKey of tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate?
The InChIKey is XFVPIWQTGHEPTI-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H26F2N8O5/c1-27(2,3)43-26(41)37-9-8-28(14-37)21(39)18-10-15(5-7-19(18)32-25(28)40)20-13-38(36-33-20)12-17-6-4-16(11-31-17)23-34-35-24(42-23)22(29)30/h4-7,10-11,13,22H,8-9,12,14H2,1-3H3,(H,32,40)/t28-/m0/s1.
What are the key properties of tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate?
tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate has a molecular weight of 592.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]-2,4-dioxospiro[1H-quinoline-3,3'-pyrrolidine]-1'-carboxylate is sourced from PubChem (CID 162722028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).