[(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

C28H38N3O3+ — CID 57392514

IUPAC[(3R)-1-(2-pyridin-4-yloxyethyl)-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(CCOc3ccncc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C28H38N3O3/c1-28(24-8-4-2-5-9-24,30-16-6-3-7-17-30)27(32)34-26-22-31(18-12-23(26)13-19-31)20-21-33-25-10-14-29-15-11-25/h2,4-5,8-11,14-15,23,26H,3,6-7,12-13,16-22H2,1H3/q+1/t23?,26-,28-,31?/m0/s1
InChIKeyFJOACQNMBCLIDI-PCUONRJLSA-N
MW464.63 g/mol
LogP4.01
Rot. Bonds8

About [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate

[(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (PubChem CID 57392514) has the molecular formula C28H38N3O3+ and a molecular weight of 464.63 g/mol. Its IUPAC name is [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.

Molecular Properties

Compound Name[(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
PubChem CID57392514
Molecular FormulaC28H38N3O3+
Molecular Weight464.63 g/mol
Exact Mass464.29
IUPAC Name[(3R)-1-(2-pyridin-4-yloxyethyl)-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(CCOc3ccncc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIInChI=1S/C28H38N3O3/c1-28(24-8-4-2-5-9-24,30-16-6-3-7-17-30)27(32)34-26-22-31(18-12-23(26)13-19-31)20-21-33-25-10-14-29-15-11-25/h2,4-5,8-11,14-15,23,26H,3,6-7,12-13,16-22H2,1H3/q+1/t23?,26-,28-,31?/m0/s1
InChIKeyFJOACQNMBCLIDI-PCUONRJLSA-N
XLogP4.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.63
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399408
[(3R)-1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57393503
[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate chloride
CID 66713375
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68592405
[(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-[3-(2-methyl-4-pyridinyl)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 44552684
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 87509091
[1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 66713613
[(3R)-1-[2-(3-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
CID 59316332
[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57403021
[(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-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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The IUPAC name of [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate (CID 57392514) is [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate.
What is the SMILES notation for [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The canonical SMILES for [(3R)-1-(2-pyridin-4-yloxyethyl)-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(CCOc3ccncc3)CCC1CC2)(c1ccccc1)N1CCCCC1.
What is the InChIKey of [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
The InChIKey is FJOACQNMBCLIDI-PCUONRJLSA-N. The full InChI is InChI=1S/C28H38N3O3/c1-28(24-8-4-2-5-9-24,30-16-6-3-7-17-30)27(32)34-26-22-31(18-12-23(26)13-19-31)20-21-33-25-10-14-29-15-11-25/h2,4-5,8-11,14-15,23,26H,3,6-7,12-13,16-22H2,1H3/q+1/t23?,26-,28-,31?/m0/s1.
What are the key properties of [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate?
[(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate has a molecular weight of 464.63 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate is sourced from PubChem (CID 57392514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).