[(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

C31H33F3N4O6 — CID 67495991

IUPAC[(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESO=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1cnccn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H32N4O4.C2HF3O2/c34-27(25-20-30-15-16-31-25)32-14-7-17-33-18-12-22(13-19-33)26(21-33)37-28(35)29(36,23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1-6,8-11,15-16,20,22,26,36H,7,12-14,17-19,21H2;(H,6,7)/t22?,26-,33?;/m0./s1
InChIKeyZQVOTFKHEVHKDJ-WWAPZXQFSA-N
MW614.62 g/mol
LogP1.98
Rot. Bonds9

About [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate

[(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (PubChem CID 67495991) has the molecular formula C31H33F3N4O6 and a molecular weight of 614.62 g/mol. Its IUPAC name is [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
PubChem CID67495991
Molecular FormulaC31H33F3N4O6
Molecular Weight614.62 g/mol
Exact Mass614.24
IUPAC Name[(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate
SMILESO=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1cnccn1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H32N4O4.C2HF3O2/c34-27(25-20-30-15-16-31-25)32-14-7-17-33-18-12-22(13-19-33)26(21-33)37-28(35)29(36,23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1-6,8-11,15-16,20,22,26,36H,7,12-14,17-19,21H2;(H,6,7)/t22?,26-,33?;/m0./s1
InChIKeyZQVOTFKHEVHKDJ-WWAPZXQFSA-N
XLogP1.98
TPSA141.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.62
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate (CID 67495991) is [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is O=C(NCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)c1ccccc1)C2)c1cnccn1.O=C([O-])C(F)(F)F.
What is the InChIKey of [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
The InChIKey is ZQVOTFKHEVHKDJ-WWAPZXQFSA-N. The full InChI is InChI=1S/C29H32N4O4.C2HF3O2/c34-27(25-20-30-15-16-31-25)32-14-7-17-33-18-12-22(13-19-33)26(21-33)37-28(35)29(36,23-8-3-1-4-9-23)24-10-5-2-6-11-24;3-2(4,5)1(6)7/h1-6,8-11,15-16,20,22,26,36H,7,12-14,17-19,21H2;(H,6,7)/t22?,26-,33?;/m0./s1.
What are the key properties of [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate?
[(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate has a molecular weight of 614.62 g/mol, XLogP of 1.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[3-(pyrazine-2-carbonylamino)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate;2,2,2-trifluoroacetate is sourced from PubChem (CID 67495991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).