[(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

C30H30F3N3O5 — CID 87462035

IUPAC[(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2)c1ccncc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H30N3O3.C2HF3O2/c32-25(21-11-15-29-16-12-21)19-31-17-13-22(14-18-31)26(20-31)34-28(33)27(23-7-3-1-4-8-23)30-24-9-5-2-6-10-24;3-2(4,5)1(6)7/h1-12,15-16,22,26-27,30H,13-14,17-20H2;(H,6,7)/q+1;/p-1/t22?,26-,27?,31?;/m0./s1
InChIKeyKTFUTXCYEYYZMP-ZNCPWNLKSA-M
MW569.58 g/mol
LogP3.57
Rot. Bonds8

About [(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

[(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (PubChem CID 87462035) has the molecular formula C30H30F3N3O5 and a molecular weight of 569.58 g/mol. Its IUPAC name is [(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
PubChem CID87462035
Molecular FormulaC30H30F3N3O5
Molecular Weight569.58 g/mol
Exact Mass569.21
IUPAC Name[(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESO=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2)c1ccncc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C28H30N3O3.C2HF3O2/c32-25(21-11-15-29-16-12-21)19-31-17-13-22(14-18-31)26(20-31)34-28(33)27(23-7-3-1-4-8-23)30-24-9-5-2-6-10-24;3-2(4,5)1(6)7/h1-12,15-16,22,26-27,30H,13-14,17-20H2;(H,6,7)/q+1;/p-1/t22?,26-,27?,31?;/m0./s1
InChIKeyKTFUTXCYEYYZMP-ZNCPWNLKSA-M
XLogP3.57
TPSA108.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.58
LogP ≤ 53.57
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-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (CID 87462035) is [(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C(Nc1ccccc1)c1ccccc1)C2)c1ccncc1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The InChIKey is KTFUTXCYEYYZMP-ZNCPWNLKSA-M. The full InChI is InChI=1S/C28H30N3O3.C2HF3O2/c32-25(21-11-15-29-16-12-21)19-31-17-13-22(14-18-31)26(20-31)34-28(33)27(23-7-3-1-4-8-23)30-24-9-5-2-6-10-24;3-2(4,5)1(6)7/h1-12,15-16,22,26-27,30H,13-14,17-20H2;(H,6,7)/q+1;/p-1/t22?,26-,27?,31?;/m0./s1.
What are the key properties of [(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-(2-oxo-2-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate has a molecular weight of 569.58 g/mol, XLogP of 3.57, 8 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-pyridin-4-ylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87462035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).