(S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate

C20H24BF4N2O2- — CID 87128931

IUPAC(S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate
SMILESC=C[C@@H]1CN2CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.F[B-](F)(F)F
InChIInChI=1S/C20H24N2O2.BF4/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2-1(3,4)5/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;/q;-1/t13-,14?,19+,20+;/m1./s1
InChIKeyISLQQFTZAWVXOF-AJQZEYRWSA-N
MW411.23 g/mol
LogP4.47
Rot. Bonds4

About (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate

(S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate (PubChem CID 87128931) has the molecular formula C20H24BF4N2O2- and a molecular weight of 411.23 g/mol. Its IUPAC name is (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate.

Molecular Properties

Compound Name(S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate
PubChem CID87128931
Molecular FormulaC20H24BF4N2O2-
Molecular Weight411.23 g/mol
Exact Mass411.19
IUPAC Name(S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate
SMILESC=C[C@@H]1CN2CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.F[B-](F)(F)F
InChIInChI=1S/C20H24N2O2.BF4/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2-1(3,4)5/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;/q;-1/t13-,14?,19+,20+;/m1./s1
InChIKeyISLQQFTZAWVXOF-AJQZEYRWSA-N
XLogP4.47
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.23
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-(111C)methoxyquinolin-4-yl)methanol
CID 56643420
[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 16759993
(R)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 5484444
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23349358
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;chloride;hydrate
CID 51371363
azane;[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
CID 146405919
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;trihydrate
CID 68846656
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol;hydrate;dihydrochloride
CID 18530348
(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate;hydrochloride
CID 122197677

Frequently Asked Questions

What is the IUPAC name of (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate?
The IUPAC name of (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate (CID 87128931) is (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate.
What is the SMILES notation for (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate?
The canonical SMILES for (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate is C=C[C@@H]1CN2CCC1C[C@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.F[B-](F)(F)F.
What is the InChIKey of (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate?
The InChIKey is ISLQQFTZAWVXOF-AJQZEYRWSA-N. The full InChI is InChI=1S/C20H24N2O2.BF4/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;2-1(3,4)5/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;/q;-1/t13-,14?,19+,20+;/m1./s1.
What are the key properties of (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate?
(S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate has a molecular weight of 411.23 g/mol, XLogP of 4.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(2S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol tetrafluoroborate is sourced from PubChem (CID 87128931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).