(3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane

C50H71N3O5 — CID 159955337

IUPAC(3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane
SMILESC.CCc1ccc(O)cc1.CCc1ccc(OC2CN3CCC2CC3)cc1.O[C@@H]1CN2CCC1CC2.Oc1ccccc1.c1ccc(O[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C15H21NO.C13H17NO.C8H10O.C7H13NO.C6H6O.CH4/c1-2-12-3-5-14(6-4-12)17-15-11-16-9-7-13(15)8-10-16;1-2-4-12(5-3-1)15-13-10-14-8-6-11(13)7-9-14;1-2-7-3-5-8(9)6-4-7;9-7-5-8-3-1-6(7)2-4-8;7-6-4-2-1-3-5-6;/h3-6,13,15H,2,7-11H2,1H3;1-5,11,13H,6-10H2;3-6,9H,2H2,1H3;6-7,9H,1-5H2;1-5,7H;1H4/t;13-;;7-;;/m.0.1../s1
InChIKeyOCQITNUOADGRDG-GYYIGHHTSA-N
MW794.13 g/mol
LogP8.94
Rot. Bonds6

About (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane

(3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane (PubChem CID 159955337) has the molecular formula C50H71N3O5 and a molecular weight of 794.13 g/mol. Its IUPAC name is (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane
PubChem CID159955337
Molecular FormulaC50H71N3O5
Molecular Weight794.13 g/mol
Exact Mass793.54
IUPAC Name(3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane
SMILESC.CCc1ccc(O)cc1.CCc1ccc(OC2CN3CCC2CC3)cc1.O[C@@H]1CN2CCC1CC2.Oc1ccccc1.c1ccc(O[C@H]2CN3CCC2CC3)cc1
InChIInChI=1S/C15H21NO.C13H17NO.C8H10O.C7H13NO.C6H6O.CH4/c1-2-12-3-5-14(6-4-12)17-15-11-16-9-7-13(15)8-10-16;1-2-4-12(5-3-1)15-13-10-14-8-6-11(13)7-9-14;1-2-7-3-5-8(9)6-4-7;9-7-5-8-3-1-6(7)2-4-8;7-6-4-2-1-3-5-6;/h3-6,13,15H,2,7-11H2,1H3;1-5,11,13H,6-10H2;3-6,9H,2H2,1H3;6-7,9H,1-5H2;1-5,7H;1H4/t;13-;;7-;;/m.0.1../s1
InChIKeyOCQITNUOADGRDG-GYYIGHHTSA-N
XLogP8.94
TPSA88.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.13
LogP ≤ 58.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane (CID 159955337) is (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane is C.CCc1ccc(O)cc1.CCc1ccc(OC2CN3CCC2CC3)cc1.O[C@@H]1CN2CCC1CC2.Oc1ccccc1.c1ccc(O[C@H]2CN3CCC2CC3)cc1.
What is the InChIKey of (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane?
The InChIKey is OCQITNUOADGRDG-GYYIGHHTSA-N. The full InChI is InChI=1S/C15H21NO.C13H17NO.C8H10O.C7H13NO.C6H6O.CH4/c1-2-12-3-5-14(6-4-12)17-15-11-16-9-7-13(15)8-10-16;1-2-4-12(5-3-1)15-13-10-14-8-6-11(13)7-9-14;1-2-7-3-5-8(9)6-4-7;9-7-5-8-3-1-6(7)2-4-8;7-6-4-2-1-3-5-6;/h3-6,13,15H,2,7-11H2,1H3;1-5,11,13H,6-10H2;3-6,9H,2H2,1H3;6-7,9H,1-5H2;1-5,7H;1H4/t;13-;;7-;;/m.0.1../s1.
What are the key properties of (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane?
(3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane has a molecular weight of 794.13 g/mol, XLogP of 8.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-azabicyclo[2.2.2]octan-3-ol;4-ethylphenol;3-(4-ethylphenoxy)-1-azabicyclo[2.2.2]octane;methane;phenol;(3R)-3-phenoxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 159955337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).