(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol

C26H28N2O2 — CID 141389815

IUPAC(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C26H28N2O2/c1-3-17-16-28-12-11-19(17)13-25(28)26(29)22-15-24(18-7-5-4-6-8-18)27-23-10-9-20(30-2)14-21(22)23/h3-10,14-15,17,19,25-26,29H,1,11-13,16H2,2H3/t17-,19?,25-,26+/m0/s1
InChIKeyHIXAAZGULRMCOX-ZTOHDJCNSA-N
MW400.52 g/mol
LogP4.84
Rot. Bonds5

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

(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol (PubChem CID 141389815) has the molecular formula C26H28N2O2 and a molecular weight of 400.52 g/mol. Its IUPAC name is (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
PubChem CID141389815
Molecular FormulaC26H28N2O2
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
SMILESC=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C26H28N2O2/c1-3-17-16-28-12-11-19(17)13-25(28)26(29)22-15-24(18-7-5-4-6-8-18)27-23-10-9-20(30-2)14-21(22)23/h3-10,14-15,17,19,25-26,29H,1,11-13,16H2,2H3/t17-,19?,25-,26+/m0/s1
InChIKeyHIXAAZGULRMCOX-ZTOHDJCNSA-N
XLogP4.84
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-2-quinolin-2-ylquinolin-4-yl)methanol
CID 143470916
(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 166447557
(R)-[2-(4-fluorophenyl)-6-methoxyquinolin-4-yl]-[(2S,4S)-5-[(E)-hydroxyiminomethyl]-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 45480836
(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
[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate
CID 140604544
(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
(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
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol?
The IUPAC name of (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol (CID 141389815) is (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol.
What is the SMILES notation for (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol?
The canonical SMILES for (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol is C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1cc(-c2ccccc2)nc2ccc(OC)cc12.
What is the InChIKey of (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol?
The InChIKey is HIXAAZGULRMCOX-ZTOHDJCNSA-N. The full InChI is InChI=1S/C26H28N2O2/c1-3-17-16-28-12-11-19(17)13-25(28)26(29)22-15-24(18-7-5-4-6-8-18)27-23-10-9-20(30-2)14-21(22)23/h3-10,14-15,17,19,25-26,29H,1,11-13,16H2,2H3/t17-,19?,25-,26+/m0/s1.
What are the key properties of (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol?
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol has a molecular weight of 400.52 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol is sourced from PubChem (CID 141389815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).