[(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

C29H31F3N4O4 — CID 87395039

IUPAC[(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESNc1cccc(C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H31N4O2.C2HF3O2/c28-25-13-7-12-23(29-25)18-31-16-14-20(15-17-31)24(19-31)33-27(32)26(21-8-3-1-4-9-21)30-22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-13,20,24,26,30H,14-19H2,(H2,28,29);(H,6,7)/q+1;/p-1/t20?,24-,26?,31?;/m0./s1
InChIKeyCKSXIAZVXMCEST-AUJOTONCSA-M
MW556.59 g/mol
LogP3.47
Rot. Bonds7

About [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (PubChem CID 87395039) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
PubChem CID87395039
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name[(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate
SMILESNc1cccc(C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)n1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H31N4O2.C2HF3O2/c28-25-13-7-12-23(29-25)18-31-16-14-20(15-17-31)24(19-31)33-27(32)26(21-8-3-1-4-9-21)30-22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-13,20,24,26,30H,14-19H2,(H2,28,29);(H,6,7)/q+1;/p-1/t20?,24-,26?,31?;/m0./s1
InChIKeyCKSXIAZVXMCEST-AUJOTONCSA-M
XLogP3.47
TPSA117.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 53.47
H-Bond Donors ≤ 52
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-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate (CID 87395039) is [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is Nc1cccc(C[N+]23CCC(CC2)[C@@H](OC(=O)C(Nc2ccccc2)c2ccccc2)C3)n1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
The InChIKey is CKSXIAZVXMCEST-AUJOTONCSA-M. The full InChI is InChI=1S/C27H31N4O2.C2HF3O2/c28-25-13-7-12-23(29-25)18-31-16-14-20(15-17-31)24(19-31)33-27(32)26(21-8-3-1-4-9-21)30-22-10-5-2-6-11-22;3-2(4,5)1(6)7/h1-13,20,24,26,30H,14-19H2,(H2,28,29);(H,6,7)/q+1;/p-1/t20?,24-,26?,31?;/m0./s1.
What are the key properties of [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate has a molecular weight of 556.59 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(6-amino-2-pyridinyl)methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-phenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 87395039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).