4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline

C21H26N2O — CID 101253378

IUPAC4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H](OCC)[C@H]2c1ccnc2ccccc12
InChIInChI=1S/C21H26N2O/c1-3-15-14-23-12-10-16(15)13-20(24-4-2)21(23)18-9-11-22-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20-21H,1,4,10,12-14H2,2H3/t15-,16-,20+,21+/m0/s1
InChIKeyFXVRRBFHMDEXRW-LVNJIZSUSA-N
MW322.45 g/mol
LogP4.21
Rot. Bonds4

About 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline

4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline (PubChem CID 101253378) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline.

Molecular Properties

Compound Name4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline
PubChem CID101253378
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline
SMILESC=C[C@H]1CN2CC[C@H]1C[C@@H](OCC)[C@H]2c1ccnc2ccccc12
InChIInChI=1S/C21H26N2O/c1-3-15-14-23-12-10-16(15)13-20(24-4-2)21(23)18-9-11-22-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20-21H,1,4,10,12-14H2,2H3/t15-,16-,20+,21+/m0/s1
InChIKeyFXVRRBFHMDEXRW-LVNJIZSUSA-N
XLogP4.21
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline with MolForge

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Related Compounds

4-[(2R,3S,5S,6R)-6-ethenyl-3-methoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline
CID 10957818
(2S,3S,5S,6S)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-ol
CID 129460966
[(2S,3S,5S,6R)-6-ethenyl-2-quinolin-4-yl-1-azabicyclo[3.2.2]nonan-3-yl] benzoate
CID 101253380
(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
1-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-1-quinolin-4-ylethane-1,2-diol
CID 78152171
[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanone
CID 11878701
(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol;hydrochloride
CID 3035282
(S)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 134838674
(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanamine
CID 53391468
(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol;hydrate
CID 173424954

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline?
The IUPAC name of 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline (CID 101253378) is 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline.
What is the SMILES notation for 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline?
The canonical SMILES for 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline is C=C[C@H]1CN2CC[C@H]1C[C@@H](OCC)[C@H]2c1ccnc2ccccc12.
What is the InChIKey of 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline?
The InChIKey is FXVRRBFHMDEXRW-LVNJIZSUSA-N. The full InChI is InChI=1S/C21H26N2O/c1-3-15-14-23-12-10-16(15)13-20(24-4-2)21(23)18-9-11-22-19-8-6-5-7-17(18)19/h3,5-9,11,15-16,20-21H,1,4,10,12-14H2,2H3/t15-,16-,20+,21+/m0/s1.
What are the key properties of 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline?
4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline has a molecular weight of 322.45 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,5S,6R)-6-ethenyl-3-ethoxy-1-azabicyclo[3.2.2]nonan-2-yl]quinoline is sourced from PubChem (CID 101253378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).