(R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol

C22H26N2O2 — CID 155518227

IUPAC(R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol
SMILESC=CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4=CC)c2c1
InChIInChI=1S/C22H26N2O2/c1-3-11-26-17-5-6-20-19(13-17)18(7-9-23-20)22(25)21-12-16-8-10-24(21)14-15(16)4-2/h3-7,9,13,16,21-22,25H,1,8,10-12,14H2,2H3/t16-,21-,22+/m0/s1
InChIKeyRIFDULDKDLGDTM-WQTXXOFMSA-N
MW350.46 g/mol
LogP3.87
Rot. Bonds5

About (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol

(R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol (PubChem CID 155518227) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol.

Molecular Properties

Compound Name(R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol
PubChem CID155518227
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name(R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol
SMILESC=CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4=CC)c2c1
InChIInChI=1S/C22H26N2O2/c1-3-11-26-17-5-6-20-19(13-17)18(7-9-23-20)22(25)21-12-16-8-10-24(21)14-15(16)4-2/h3-7,9,13,16,21-22,25H,1,8,10-12,14H2,2H3/t16-,21-,22+/m0/s1
InChIKeyRIFDULDKDLGDTM-WQTXXOFMSA-N
XLogP3.87
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.87
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)-(6-cyclopentyloxyquinolin-4-yl)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 155551816
4-[[(5Z)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 5475015
4-[(S)-[(2R,4S,5E)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 124582658
(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)-[(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
(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydroiodide
CID 69334291
(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

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol?
The IUPAC name of (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol (CID 155518227) is (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol.
What is the SMILES notation for (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol?
The canonical SMILES for (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol is C=CCOc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3CC4=CC)c2c1.
What is the InChIKey of (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol?
The InChIKey is RIFDULDKDLGDTM-WQTXXOFMSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-3-11-26-17-5-6-20-19(13-17)18(7-9-23-20)22(25)21-12-16-8-10-24(21)14-15(16)4-2/h3-7,9,13,16,21-22,25H,1,8,10-12,14H2,2H3/t16-,21-,22+/m0/s1.
What are the key properties of (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol?
(R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol has a molecular weight of 350.46 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2S,4S)-5-ethylidene-1-azabicyclo[2.2.2]octan-2-yl]-(6-prop-2-enoxyquinolin-4-yl)methanol is sourced from PubChem (CID 155518227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).