[(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

C29H37N6O3+ — CID 59316333

IUPAC[(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
SMILESC[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccc4ncnn4c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H36N6O3/c1-29(23-8-4-2-5-9-23,33-14-6-3-7-15-33)28(37)38-25-19-35(16-12-22(25)13-17-35)20-27(36)32-24-10-11-26-30-21-31-34(26)18-24/h2,4-5,8-11,18,21-22,25H,3,6-7,12-17,19-20H2,1H3/p+1/t22?,25-,29-,35?/m0/s1
InChIKeyFIBKUUSMHXMGDA-NCIMKBTISA-O
MW517.65 g/mol
LogP3.22
Rot. Bonds7

About [(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

[(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 (PubChem CID 59316333) has the molecular formula C29H37N6O3+ and a molecular weight of 517.65 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID59316333
Molecular FormulaC29H37N6O3+
Molecular Weight517.65 g/mol
Exact Mass517.29
IUPAC Name[(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
SMILESC[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccc4ncnn4c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C29H36N6O3/c1-29(23-8-4-2-5-9-23,33-14-6-3-7-15-33)28(37)38-25-19-35(16-12-22(25)13-17-35)20-27(36)32-24-10-11-26-30-21-31-34(26)18-24/h2,4-5,8-11,18,21-22,25H,3,6-7,12-17,19-20H2,1H3/p+1/t22?,25-,29-,35?/m0/s1
InChIKeyFIBKUUSMHXMGDA-NCIMKBTISA-O
XLogP3.22
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccc4ncnn4c3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(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?
The InChIKey is FIBKUUSMHXMGDA-NCIMKBTISA-O. The full InChI is InChI=1S/C29H36N6O3/c1-29(23-8-4-2-5-9-23,33-14-6-3-7-15-33)28(37)38-25-19-35(16-12-22(25)13-17-35)20-27(36)32-24-10-11-26-30-21-31-34(26)18-24/h2,4-5,8-11,18,21-22,25H,3,6-7,12-17,19-20H2,1H3/p+1/t22?,25-,29-,35?/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 517.65 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 59316333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).