(R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

C20H25N3O2 — CID 139239213

IUPAC(R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CC(N)C1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H25N3O2/c1-3-12-10-23-11-17(21)15(12)9-19(23)20(24)14-6-7-22-18-5-4-13(25-2)8-16(14)18/h3-8,12,15,17,19-20,24H,1,9-11,21H2,2H3/t12-,15?,17?,19-,20+/m0/s1
InChIKeyAHOOZCITSGANHA-SSJUSRFLSA-N
MW339.44 g/mol
LogP2.11
Rot. Bonds4

About (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol

(R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (PubChem CID 139239213) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
PubChem CID139239213
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CC(N)C1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C20H25N3O2/c1-3-12-10-23-11-17(21)15(12)9-19(23)20(24)14-6-7-22-18-5-4-13(25-2)8-16(14)18/h3-8,12,15,17,19-20,24H,1,9-11,21H2,2H3/t12-,15?,17?,19-,20+/m0/s1
InChIKeyAHOOZCITSGANHA-SSJUSRFLSA-N
XLogP2.11
TPSA71.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The IUPAC name of (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (CID 139239213) is (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol.
What is the SMILES notation for (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The canonical SMILES for (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is C=C[C@H]1CN2CC(N)C1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
The InChIKey is AHOOZCITSGANHA-SSJUSRFLSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-12-10-23-11-17(21)15(12)9-19(23)20(24)14-6-7-22-18-5-4-13(25-2)8-16(14)18/h3-8,12,15,17,19-20,24H,1,9-11,21H2,2H3/t12-,15?,17?,19-,20+/m0/s1.
What are the key properties of (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol?
(R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol has a molecular weight of 339.44 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2S,8R)-5-amino-8-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol is sourced from PubChem (CID 139239213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).