[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate

C24H24N2O2S — CID 11895344

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1cccs1)c1ccnc2ccccc12
InChIInChI=1S/C24H24N2O2S/c1-2-16-15-26-12-10-17(16)14-21(26)23(28-24(27)22-8-5-13-29-22)19-9-11-25-20-7-4-3-6-18(19)20/h2-9,11,13,16-17,21,23H,1,10,12,14-15H2/t16-,17-,21+,23-/m0/s1
InChIKeyAUNGOGZQBOMHHB-GZSQKZNCSA-N
MW404.54 g/mol
LogP5.09
Rot. Bonds5

About [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate (PubChem CID 11895344) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate
PubChem CID11895344
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1cccs1)c1ccnc2ccccc12
InChIInChI=1S/C24H24N2O2S/c1-2-16-15-26-12-10-17(16)14-21(26)23(28-24(27)22-8-5-13-29-22)19-9-11-25-20-7-4-3-6-18(19)20/h2-9,11,13,16-17,21,23H,1,10,12,14-15H2/t16-,17-,21+,23-/m0/s1
InChIKeyAUNGOGZQBOMHHB-GZSQKZNCSA-N
XLogP5.09
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate (CID 11895344) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1cccs1)c1ccnc2ccccc12.
What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate?
The InChIKey is AUNGOGZQBOMHHB-GZSQKZNCSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-2-16-15-26-12-10-17(16)14-21(26)23(28-24(27)22-8-5-13-29-22)19-9-11-25-20-7-4-3-6-18(19)20/h2-9,11,13,16-17,21,23H,1,10,12,14-15H2/t16-,17-,21+,23-/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate?
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate is sourced from PubChem (CID 11895344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).