[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate

C30H40ClN2O2+ — CID 59316242

IUPAC[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
SMILESCC(C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C30H40ClN2O2/c1-30(26-11-5-4-6-12-26,32-17-7-2-3-8-18-32)29(34)35-28-23-33(20-15-25(28)16-21-33)19-14-24-10-9-13-27(31)22-24/h4-6,9-13,22,25,28H,2-3,7-8,14-21,23H2,1H3/q+1/t25?,28-,30?,33?/m0/s1
InChIKeyWMWWHRPKFUUOCF-IBGIQVRPSA-N
MW496.12 g/mol
LogP5.83
Rot. Bonds7

About [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate

[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate (PubChem CID 59316242) has the molecular formula C30H40ClN2O2+ and a molecular weight of 496.12 g/mol. Its IUPAC name is [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate.

Molecular Properties

Compound Name[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
PubChem CID59316242
Molecular FormulaC30H40ClN2O2+
Molecular Weight496.12 g/mol
Exact Mass495.28
IUPAC Name[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
SMILESCC(C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCCC1
InChIInChI=1S/C30H40ClN2O2/c1-30(26-11-5-4-6-12-26,32-17-7-2-3-8-18-32)29(34)35-28-23-33(20-15-25(28)16-21-33)19-14-24-10-9-13-27(31)22-24/h4-6,9-13,22,25,28H,2-3,7-8,14-21,23H2,1H3/q+1/t25?,28-,30?,33?/m0/s1
InChIKeyWMWWHRPKFUUOCF-IBGIQVRPSA-N
XLogP5.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.12
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(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-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate
CID 59316332
[(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-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57399408
benzenesulfonate;[(3R)-1-[2-(4-fluorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 44552854
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate bromide
CID 87509091
[(3R)-1-(2-pyridin-4-yloxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] (2S)-2-phenyl-2-piperidin-1-ylpropanoate
CID 57392514
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 155549803
[(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-pyridin-3-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68589146
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-thiomorpholin-4-ylpropanoate bromide
CID 68592405
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate?
The IUPAC name of [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate (CID 59316242) is [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate.
What is the SMILES notation for [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate?
The canonical SMILES for [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate is CC(C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCCC1.
What is the InChIKey of [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate?
The InChIKey is WMWWHRPKFUUOCF-IBGIQVRPSA-N. The full InChI is InChI=1S/C30H40ClN2O2/c1-30(26-11-5-4-6-12-26,32-17-7-2-3-8-18-32)29(34)35-28-23-33(20-15-25(28)16-21-33)19-14-24-10-9-13-27(31)22-24/h4-6,9-13,22,25,28H,2-3,7-8,14-21,23H2,1H3/q+1/t25?,28-,30?,33?/m0/s1.
What are the key properties of [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate?
[(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate has a molecular weight of 496.12 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(3-chlorophenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(azepan-1-yl)-2-phenylpropanoate is sourced from PubChem (CID 59316242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).