(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol

C26H28N2O4S — CID 166447557

IUPAC(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESC=C[C@H]1CN2CCC1C[C@@H]2[C@H](O)c1cc(S(=O)(=O)c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C26H28N2O4S/c1-3-17-16-28-12-11-18(17)13-24(28)26(29)22-15-25(33(30,31)20-7-5-4-6-8-20)27-23-10-9-19(32-2)14-21(22)23/h3-10,14-15,17-18,24,26,29H,1,11-13,16H2,2H3/t17-,18?,24+,26+/m0/s1
InChIKeyYWHYFHYXVRGZAN-OSMGIVAKSA-N
MW464.59 g/mol
LogP4.01
Rot. Bonds6

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

(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol (PubChem CID 166447557) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol.

Molecular Properties

Compound Name(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
PubChem CID166447557
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol
SMILESC=C[C@H]1CN2CCC1C[C@@H]2[C@H](O)c1cc(S(=O)(=O)c2ccccc2)nc2ccc(OC)cc12
InChIInChI=1S/C26H28N2O4S/c1-3-17-16-28-12-11-18(17)13-24(28)26(29)22-15-25(33(30,31)20-7-5-4-6-8-20)27-23-10-9-19(32-2)14-21(22)23/h3-10,14-15,17-18,24,26,29H,1,11-13,16H2,2H3/t17-,18?,24+,26+/m0/s1
InChIKeyYWHYFHYXVRGZAN-OSMGIVAKSA-N
XLogP4.01
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-2-phenylquinolin-4-yl)methanol
CID 141389815
[4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinolin-2-yl] hydrogen sulfate
CID 140604544
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxy-2-quinolin-2-ylquinolin-4-yl)methanol
CID 143470916
bis((S)-[(2R,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol);sulfuric acid
CID 175744728
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((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);sulfate
CID 23617248
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
tert-butyl 4-[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]-6-methoxyquinoline-2-carboxylate
CID 142160393
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,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

Frequently Asked Questions

What is the IUPAC name of (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The IUPAC name of (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol (CID 166447557) is (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol.
What is the SMILES notation for (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The canonical SMILES for (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol is C=C[C@H]1CN2CCC1C[C@@H]2[C@H](O)c1cc(S(=O)(=O)c2ccccc2)nc2ccc(OC)cc12.
What is the InChIKey of (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
The InChIKey is YWHYFHYXVRGZAN-OSMGIVAKSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-3-17-16-28-12-11-18(17)13-24(28)26(29)22-15-25(33(30,31)20-7-5-4-6-8-20)27-23-10-9-19(32-2)14-21(22)23/h3-10,14-15,17-18,24,26,29H,1,11-13,16H2,2H3/t17-,18?,24+,26+/m0/s1.
What are the key properties of (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol?
(R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol has a molecular weight of 464.59 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[2-(benzenesulfonyl)-6-methoxyquinolin-4-yl]-[(2R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methanol is sourced from PubChem (CID 166447557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).