[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate

C20H24N2O6S — CID 140604544

IUPAC[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate
SMILESC=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(OS(=O)(=O)O)nc2ccc(OC)cc12
InChIInChI=1S/C20H24N2O6S/c1-3-12-11-22-7-6-13(12)8-18(22)20(23)16-10-19(28-29(24,25)26)21-17-5-4-14(27-2)9-15(16)17/h3-5,9-10,12-13,18,20,23H,1,6-8,11H2,2H3,(H,24,25,26)/t12-,13+,18+,20-/m0/s1
InChIKeySJKXAYBCLDBNNN-ZLSUJJLUSA-N
MW420.49 g/mol
LogP2.35
Rot. Bonds6

About [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate

[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate (PubChem CID 140604544) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate
PubChem CID140604544
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate
SMILESC=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(OS(=O)(=O)O)nc2ccc(OC)cc12
InChIInChI=1S/C20H24N2O6S/c1-3-12-11-22-7-6-13(12)8-18(22)20(23)16-10-19(28-29(24,25)26)21-17-5-4-14(27-2)9-15(16)17/h3-5,9-10,12-13,18,20,23H,1,6-8,11H2,2H3,(H,24,25,26)/t12-,13+,18+,20-/m0/s1
InChIKeySJKXAYBCLDBNNN-ZLSUJJLUSA-N
XLogP2.35
TPSA109.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate with MolForge

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Related Compounds

(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
CID 166447557
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((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
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
azane;(R)-[(2R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;sulfuric acid;hydroiodide
CID 70562797
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
CID 141389815
bis((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfate
CID 23617248
tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate
CID 142160393
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate?
The IUPAC name of [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate (CID 140604544) is [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate.
What is the SMILES notation for [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate?
The canonical SMILES for [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate is C=C[C@H]1CN2CC[C@@H]1C[C@@H]2[C@@H](O)c1cc(OS(=O)(=O)O)nc2ccc(OC)cc12.
What is the InChIKey of [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate?
The InChIKey is SJKXAYBCLDBNNN-ZLSUJJLUSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-3-12-11-22-7-6-13(12)8-18(22)20(23)16-10-19(28-29(24,25)26)21-17-5-4-14(27-2)9-15(16)17/h3-5,9-10,12-13,18,20,23H,1,6-8,11H2,2H3,(H,24,25,26)/t12-,13+,18+,20-/m0/s1.
What are the key properties of [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate?
[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate has a molecular weight of 420.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate is sourced from PubChem (CID 140604544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).