[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate

C25H32N2O3 — CID 91082491

IUPAC[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)CC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H32N2O3/c1-5-16(3)25(28)30-24(23-13-18-10-12-27(23)15-17(18)6-2)20-9-11-26-22-8-7-19(29-4)14-21(20)22/h6-9,11,14,16-18,23-24H,2,5,10,12-13,15H2,1,3-4H3/t16?,17-,18-,23+,24-/m0/s1
InChIKeyMXFSHYJEDNXOGC-WCCZPAENSA-N
MW408.54 g/mol
LogP4.77
Rot. Bonds7

About [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate

[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate (PubChem CID 91082491) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate.

Molecular Properties

Compound Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate
PubChem CID91082491
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)CC)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C25H32N2O3/c1-5-16(3)25(28)30-24(23-13-18-10-12-27(23)15-17(18)6-2)20-9-11-26-22-8-7-19(29-4)14-21(20)22/h6-9,11,14,16-18,23-24H,2,5,10,12-13,15H2,1,3-4H3/t16?,17-,18-,23+,24-/m0/s1
InChIKeyMXFSHYJEDNXOGC-WCCZPAENSA-N
XLogP4.77
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 11869405
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] ethyl carbonate
CID 53297453
[(S)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] propanoate
CID 6547970
[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 98642697
[(S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] acetate
CID 7178996
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 21175957
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] (2S)-2-amino-3,3-dimethylbutanoate
CID 164672445
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 2-[4-(2-methylpropyl)phenyl]propanoate;dihydrochloride
CID 163342738
[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] N-amino-N-methylcarbamate
CID 101027825
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methoxy]carbamic acid
CID 90977032
1-O-[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-O-methyl 2-propan-2-yloxybutanedioate
CID 89388611
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] N-prop-2-enylcarbamate
CID 54428215

Frequently Asked Questions

What is the IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate?
The IUPAC name of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate (CID 91082491) is [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate.
What is the SMILES notation for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate?
The canonical SMILES for [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)C(C)CC)c1ccnc2ccc(OC)cc12.
What is the InChIKey of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate?
The InChIKey is MXFSHYJEDNXOGC-WCCZPAENSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-5-16(3)25(28)30-24(23-13-18-10-12-27(23)15-17(18)6-2)20-9-11-26-22-8-7-19(29-4)14-21(20)22/h6-9,11,14,16-18,23-24H,2,5,10,12-13,15H2,1,3-4H3/t16?,17-,18-,23+,24-/m0/s1.
What are the key properties of [(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate?
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate has a molecular weight of 408.54 g/mol, XLogP of 4.77, 7 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]-(6-methoxyquinolin-4-yl)methyl] 2-methylbutanoate is sourced from PubChem (CID 91082491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).