(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid

C26H28N2O4 — CID 23617083

IUPAC(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.O=C(O)c1ccccc1O
InChIInChI=1S/C19H22N2O.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1-4,8H,(H,9,10)/t13-,14-,18-,19+;/m0./s1
InChIKeyLGWVGYMSUILBFM-YYXOUSRLSA-N
MW432.52 g/mol
LogP4.26
Rot. Bonds4

About (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid

(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid (PubChem CID 23617083) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid.

Molecular Properties

Compound Name(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid
PubChem CID23617083
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid
SMILESC=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.O=C(O)c1ccccc1O
InChIInChI=1S/C19H22N2O.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1-4,8H,(H,9,10)/t13-,14-,18-,19+;/m0./s1
InChIKeyLGWVGYMSUILBFM-YYXOUSRLSA-N
XLogP4.26
TPSA93.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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;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
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;molecular hydrogen;sulfuric acid
CID 159282421
2,3-dihydroxybutanedioic acid;4-[(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-hydroxymethyl]quinolin-6-ol
CID 163358543
(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 70200986
4-[(R)-[(2S,4S,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-hydroxymethyl]quinolin-6-ol
CID 825910
N-[(S)-[(2R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 154719240
N-[(S)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]benzamide
CID 177414834

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;2-hydroxybenzoic acid?
The IUPAC name of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid (CID 23617083) is (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid.
What is the SMILES notation for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid?
The canonical SMILES for (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid is C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12.O=C(O)c1ccccc1O.
What is the InChIKey of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid?
The InChIKey is LGWVGYMSUILBFM-YYXOUSRLSA-N. The full InChI is InChI=1S/C19H22N2O.C7H6O3/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;8-6-4-2-1-3-5(6)7(9)10/h2-7,9,13-14,18-19,22H,1,8,10-12H2;1-4,8H,(H,9,10)/t13-,14-,18-,19+;/m0./s1.
What are the key properties of (R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid?
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;2-hydroxybenzoic acid has a molecular weight of 432.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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;2-hydroxybenzoic acid is sourced from PubChem (CID 23617083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).