(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid

C35H40N2O9S — CID 46930379

IUPAC(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.COc1cc([C@H]2C[C@H]3CCC(=O)[C@]2(C(=O)O)O3)ccc1OS(C)(=O)=O
InChIInChI=1S/C19H22N2O.C16H18O8S/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-22-13-7-9(3-5-12(13)24-25(2,20)21)11-8-10-4-6-14(17)16(11,23-10)15(18)19/h2-7,9,13-14,18-19,22H,1,8,10-12H2;3,5,7,10-11H,4,6,8H2,1-2H3,(H,18,19)/t13-,14-,18-,19+;10-,11-,16-/m01/s1
InChIKeyPFGLYXNMUMINTK-CLHMRUGQSA-N
MW664.78 g/mol
LogP4.26
Rot. Bonds8

About (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 46930379) has the molecular formula C35H40N2O9S and a molecular weight of 664.78 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID46930379
Molecular FormulaC35H40N2O9S
Molecular Weight664.78 g/mol
Exact Mass664.25
IUPAC Name(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.COc1cc([C@H]2C[C@H]3CCC(=O)[C@]2(C(=O)O)O3)ccc1OS(C)(=O)=O
InChIInChI=1S/C19H22N2O.C16H18O8S/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-22-13-7-9(3-5-12(13)24-25(2,20)21)11-8-10-4-6-14(17)16(11,23-10)15(18)19/h2-7,9,13-14,18-19,22H,1,8,10-12H2;3,5,7,10-11H,4,6,8H2,1-2H3,(H,18,19)/t13-,14-,18-,19+;10-,11-,16-/m01/s1
InChIKeyPFGLYXNMUMINTK-CLHMRUGQSA-N
XLogP4.26
TPSA152.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.78
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320
(S)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 8350
(S)-[(4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 25203360
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid
CID 159282421
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;dihydrochloride
CID 18625690
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid
CID 23617083
bis((S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 175744728
bis((5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 23424040
tetrakis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 173156677
bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid;hydrochloride
CID 69358623

Frequently Asked Questions

What is the IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid (CID 46930379) is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.COc1cc([C@H]2C[C@H]3CCC(=O)[C@]2(C(=O)O)O3)ccc1OS(C)(=O)=O.
What is the InChIKey of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is PFGLYXNMUMINTK-CLHMRUGQSA-N. The full InChI is InChI=1S/C19H22N2O.C16H18O8S/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17;1-22-13-7-9(3-5-12(13)24-25(2,20)21)11-8-10-4-6-14(17)16(11,23-10)15(18)19/h2-7,9,13-14,18-19,22H,1,8,10-12H2;3,5,7,10-11H,4,6,8H2,1-2H3,(H,18,19)/t13-,14-,18-,19+;10-,11-,16-/m01/s1.
What are the key properties of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid?
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 664.78 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;(1R,5R,7R)-7-(3-methoxy-4-methylsulfonyloxyphenyl)-2-oxo-8-oxabicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 46930379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).