N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate

C26H34N4O4 — CID 24998611

IUPACN-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
SMILESC[C@@](C(=O)O[C@@H]1C[N+]2(C/C([O-])=N/c3ccon3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C26H34N4O4/c1-26(21-8-4-2-5-9-21,29-13-6-3-7-14-29)25(32)34-22-18-30(15-10-20(22)11-16-30)19-24(31)27-23-12-17-33-28-23/h2,4-5,8-9,12,17,20,22H,3,6-7,10-11,13-16,18-19H2,1H3/t20?,22-,26+,30?/m1/s1
InChIKeyFWGZCGKLVODFPY-ROPUDZRTSA-N
MW466.58 g/mol
LogP2.62
Rot. Bonds7

About N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate

N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate (PubChem CID 24998611) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate.

Molecular Properties

Compound NameN-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
PubChem CID24998611
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC NameN-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
SMILESC[C@@](C(=O)O[C@@H]1C[N+]2(C/C([O-])=N/c3ccon3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C26H34N4O4/c1-26(21-8-4-2-5-9-21,29-13-6-3-7-14-29)25(32)34-22-18-30(15-10-20(22)11-16-30)19-24(31)27-23-12-17-33-28-23/h2,4-5,8-9,12,17,20,22H,3,6-7,10-11,13-16,18-19H2,1H3/t20?,22-,26+,30?/m1/s1
InChIKeyFWGZCGKLVODFPY-ROPUDZRTSA-N
XLogP2.62
TPSA90.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(1,2-oxazol-3-yl)-2-[(3S)-3-(2-piperidin-1-yl-2-thiophen-2-ylpropanoyl)oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate
CID 25002122
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 87509091
[(3R)-1-[2-(1,2-oxazol-3-ylamino)-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate
CID 59316289
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57393503
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399408
[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 89121140
[(3R)-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2R)-2-phenyl-2-piperidin-1-ylpropanoate chloride
CID 44555810
[(3S)-1-[2-oxo-2-(pyrazin-2-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 24999224
[(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57392514
[(3R)-1-[2-oxo-2-([1,2,4]triazolo[1,5-a]pyridin-6-ylamino)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 59316333
[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
CID 59316242
[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57403021

Frequently Asked Questions

What is the IUPAC name of N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate?
The IUPAC name of N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate (CID 24998611) is N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate.
What is the SMILES notation for N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate?
The canonical SMILES for N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate is C[C@@](C(=O)O[C@@H]1C[N+]2(C/C([O-])=N/c3ccon3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate?
The InChIKey is FWGZCGKLVODFPY-ROPUDZRTSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-26(21-8-4-2-5-9-21,29-13-6-3-7-14-29)25(32)34-22-18-30(15-10-20(22)11-16-30)19-24(31)27-23-12-17-33-28-23/h2,4-5,8-9,12,17,20,22H,3,6-7,10-11,13-16,18-19H2,1H3/t20?,22-,26+,30?/m1/s1.
What are the key properties of N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate?
N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate has a molecular weight of 466.58 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-oxazol-3-yl)-2-[(3S)-3-[(2S)-2-phenyl-2-piperidin-1-ylpropanoyl]oxy-1-azoniabicyclo[2.2.2]octan-1-yl]ethanimidate is sourced from PubChem (CID 24998611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).