(3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

C21H24N2O4 — CID 154575193

IUPAC(3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESC=C[C@@]1(C(=O)O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C21H24N2O4/c1-3-21(20(25)26)12-23-9-7-13(21)10-18(23)19(24)15-6-8-22-17-5-4-14(27-2)11-16(15)17/h3-6,8,11,13,18-19,24H,1,7,9-10,12H2,2H3,(H,25,26)/t13-,18+,19+,21+/m0/s1
InChIKeyODEKVGFMXNUYKH-PTMNIEHFSA-N
MW368.43 g/mol
LogP2.63
Rot. Bonds5

About (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid

(3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (PubChem CID 154575193) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
PubChem CID154575193
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
SMILESC=C[C@@]1(C(=O)O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIInChI=1S/C21H24N2O4/c1-3-21(20(25)26)12-23-9-7-13(21)10-18(23)19(24)15-6-8-22-17-5-4-14(27-2)11-16(15)17/h3-6,8,11,13,18-19,24H,1,7,9-10,12H2,2H3,(H,25,26)/t13-,18+,19+,21+/m0/s1
InChIKeyODEKVGFMXNUYKH-PTMNIEHFSA-N
XLogP2.63
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S,6S)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 13217485
(6S)-3-ethenyl-6-[(S)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 126968637
(6S)-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-3-(1,2,2-trideuterioethenyl)-1-azabicyclo[2.2.2]octan-3-ol
CID 46781894
(R)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;urea
CID 121331703
(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
1-azabicyclo[2.2.1]heptan-2-yl-(6-methoxyquinolin-4-yl)methanol
CID 132545018
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;urea;hydrochloride
CID 56841939
(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
(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol;hydrobromide
CID 71719620

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The IUPAC name of (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid (CID 154575193) is (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid.
What is the SMILES notation for (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The canonical SMILES for (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is C=C[C@@]1(C(=O)O)CN2CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc12.
What is the InChIKey of (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
The InChIKey is ODEKVGFMXNUYKH-PTMNIEHFSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-21(20(25)26)12-23-9-7-13(21)10-18(23)19(24)15-6-8-22-17-5-4-14(27-2)11-16(15)17/h3-6,8,11,13,18-19,24H,1,7,9-10,12H2,2H3,(H,25,26)/t13-,18+,19+,21+/m0/s1.
What are the key properties of (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid?
(3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid has a molecular weight of 368.43 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octane-3-carboxylic acid is sourced from PubChem (CID 154575193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).