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

C23H28N2O2 — CID 10948504

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)C)c1ccnc2ccccc12
InChIInChI=1S/C23H28N2O2/c1-4-16-14-25-12-10-17(16)13-21(25)22(27-23(26)15(2)3)19-9-11-24-20-8-6-5-7-18(19)20/h4-9,11,15-17,21-22H,1,10,12-14H2,2-3H3/t16-,17-,21+,22-/m0/s1
InChIKeyGYZHHGYCGZSSQE-QPAOKJHLSA-N
MW364.49 g/mol
LogP4.37
Rot. Bonds5

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

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate (PubChem CID 10948504) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate
PubChem CID10948504
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)C)c1ccnc2ccccc12
InChIInChI=1S/C23H28N2O2/c1-4-16-14-25-12-10-17(16)13-21(25)22(27-23(26)15(2)3)19-9-11-24-20-8-6-5-7-18(19)20/h4-9,11,15-17,21-22H,1,10,12-14H2,2-3H3/t16-,17-,21+,22-/m0/s1
InChIKeyGYZHHGYCGZSSQE-QPAOKJHLSA-N
XLogP4.37
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.37
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] 2-methylpropanoate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate (CID 10948504) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)C)c1ccnc2ccccc12.
What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate?
The InChIKey is GYZHHGYCGZSSQE-QPAOKJHLSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-16-14-25-12-10-17(16)13-21(25)22(27-23(26)15(2)3)19-9-11-24-20-8-6-5-7-18(19)20/h4-9,11,15-17,21-22H,1,10,12-14H2,2-3H3/t16-,17-,21+,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] 2-methylpropanoate?
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-methylpropanoate has a molecular weight of 364.49 g/mol, XLogP of 4.37, 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] 2-methylpropanoate is sourced from PubChem (CID 10948504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).