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

C25H26N2O2S — CID 11890598

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1cccs1)c1ccnc2ccccc12
InChIInChI=1S/C25H26N2O2S/c1-2-17-16-27-12-10-18(17)14-23(27)25(29-24(28)15-19-6-5-13-30-19)21-9-11-26-22-8-4-3-7-20(21)22/h2-9,11,13,17-18,23,25H,1,10,12,14-16H2/t17-,18-,23+,25-/m0/s1
InChIKeyXERZUJXLGBDHHI-RQDMQHKKSA-N
MW418.56 g/mol
LogP5.02
Rot. Bonds6

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

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate (PubChem CID 11890598) has the molecular formula C25H26N2O2S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate
PubChem CID11890598
Molecular FormulaC25H26N2O2S
Molecular Weight418.56 g/mol
Exact Mass418.17
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1cccs1)c1ccnc2ccccc12
InChIInChI=1S/C25H26N2O2S/c1-2-17-16-27-12-10-18(17)14-23(27)25(29-24(28)15-19-6-5-13-30-19)21-9-11-26-22-8-4-3-7-20(21)22/h2-9,11,13,17-18,23,25H,1,10,12,14-16H2/t17-,18-,23+,25-/m0/s1
InChIKeyXERZUJXLGBDHHI-RQDMQHKKSA-N
XLogP5.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.02
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] 2-thiophen-2-ylacetate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate (CID 11890598) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)Cc1cccs1)c1ccnc2ccccc12.
What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate?
The InChIKey is XERZUJXLGBDHHI-RQDMQHKKSA-N. The full InChI is InChI=1S/C25H26N2O2S/c1-2-17-16-27-12-10-18(17)14-23(27)25(29-24(28)15-19-6-5-13-30-19)21-9-11-26-22-8-4-3-7-20(21)22/h2-9,11,13,17-18,23,25H,1,10,12,14-16H2/t17-,18-,23+,25-/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] 2-thiophen-2-ylacetate?
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-thiophen-2-ylacetate has a molecular weight of 418.56 g/mol, XLogP of 5.02, 6 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] 2-thiophen-2-ylacetate is sourced from PubChem (CID 11890598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).