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

C22H26N2O2 — CID 11921405

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CC)c1ccnc2ccccc12
InChIInChI=1S/C22H26N2O2/c1-3-15-14-24-12-10-16(15)13-20(24)22(26-21(25)4-2)18-9-11-23-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20,22H,1,4,10,12-14H2,2H3/t15-,16-,20+,22-/m0/s1
InChIKeyHXIOQHAJPMQTTN-CVWFHCBDSA-N
MW350.46 g/mol
LogP4.13
Rot. Bonds5

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

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate (PubChem CID 11921405) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
PubChem CID11921405
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CC)c1ccnc2ccccc12
InChIInChI=1S/C22H26N2O2/c1-3-15-14-24-12-10-16(15)13-20(24)22(26-21(25)4-2)18-9-11-23-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20,22H,1,4,10,12-14H2,2H3/t15-,16-,20+,22-/m0/s1
InChIKeyHXIOQHAJPMQTTN-CVWFHCBDSA-N
XLogP4.13
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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] propanoate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate (CID 11921405) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)CC)c1ccnc2ccccc12.
What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate?
The InChIKey is HXIOQHAJPMQTTN-CVWFHCBDSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-15-14-24-12-10-16(15)13-20(24)22(26-21(25)4-2)18-9-11-23-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20,22H,1,4,10,12-14H2,2H3/t15-,16-,20+,22-/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] propanoate?
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] propanoate has a molecular weight of 350.46 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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] propanoate is sourced from PubChem (CID 11921405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).