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

C40H38N2O3 — CID 67860732

IUPAC(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.c1ccc2c(Oc3cccc4ccccc34)cccc2c1
InChIInChI=1S/C20H24N2O2.C20H14O/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;1-3-11-17-15(7-1)9-5-13-19(17)21-20-14-6-10-16-8-2-4-12-18(16)20/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-14H/t13-,14-,19+,20-;/m0./s1
InChIKeyVKTPGJANXLQMFY-VJAUXQICSA-N
MW594.76 g/mol
LogP8.96
Rot. Bonds6

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

(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene (PubChem CID 67860732) has the molecular formula C40H38N2O3 and a molecular weight of 594.76 g/mol. Its IUPAC name is (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene.

Molecular Properties

Compound Name(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene
PubChem CID67860732
Molecular FormulaC40H38N2O3
Molecular Weight594.76 g/mol
Exact Mass594.29
IUPAC Name(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.c1ccc2c(Oc3cccc4ccccc34)cccc2c1
InChIInChI=1S/C20H24N2O2.C20H14O/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;1-3-11-17-15(7-1)9-5-13-19(17)21-20-14-6-10-16-8-2-4-12-18(16)20/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-14H/t13-,14-,19+,20-;/m0./s1
InChIKeyVKTPGJANXLQMFY-VJAUXQICSA-N
XLogP8.96
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 58.96
H-Bond Donors ≤ 51
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
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate
CID 23624046
(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)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene?
The IUPAC name of (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene (CID 67860732) is (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene.
What is the SMILES notation for (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene?
The canonical SMILES for (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene is C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12.c1ccc2c(Oc3cccc4ccccc34)cccc2c1.
What is the InChIKey of (S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene?
The InChIKey is VKTPGJANXLQMFY-VJAUXQICSA-N. The full InChI is InChI=1S/C20H24N2O2.C20H14O/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;1-3-11-17-15(7-1)9-5-13-19(17)21-20-14-6-10-16-8-2-4-12-18(16)20/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1-14H/t13-,14-,19+,20-;/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)methanol;1-naphthalen-1-yloxynaphthalene?
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;1-naphthalen-1-yloxynaphthalene has a molecular weight of 594.76 g/mol, XLogP of 8.96, 6 rotatable bonds, 1 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)methanol;1-naphthalen-1-yloxynaphthalene is sourced from PubChem (CID 67860732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).