[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate

C26H25ClN2O2 — CID 5018597

IUPAC[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate
SMILESC=CC1CN2CCC1CC2C(OC(=O)c1ccc(Cl)cc1)c1ccnc2ccccc12
InChIInChI=1S/C26H25ClN2O2/c1-2-17-16-29-14-12-19(17)15-24(29)25(31-26(30)18-7-9-20(27)10-8-18)22-11-13-28-23-6-4-3-5-21(22)23/h2-11,13,17,19,24-25H,1,12,14-16H2
InChIKeyGHCHPKUPRWVVTJ-UHFFFAOYSA-N
MW432.95 g/mol
LogP5.68
Rot. Bonds5

About [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate

[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate (PubChem CID 5018597) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate
PubChem CID5018597
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Name[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate
SMILESC=CC1CN2CCC1CC2C(OC(=O)c1ccc(Cl)cc1)c1ccnc2ccccc12
InChIInChI=1S/C26H25ClN2O2/c1-2-17-16-29-14-12-19(17)15-24(29)25(31-26(30)18-7-9-20(27)10-8-18)22-11-13-28-23-6-4-3-5-21(22)23/h2-11,13,17,19,24-25H,1,12,14-16H2
InChIKeyGHCHPKUPRWVVTJ-UHFFFAOYSA-N
XLogP5.68
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(S)-[(2R,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] benzoate
CID 11870862
[(R)-[(5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] acetate
CID 134850762
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] cyclopropanecarboxylate
CID 2829152
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] thiophene-2-carboxylate
CID 11895344
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] N-phenylcarbamate
CID 23247897
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] butanoate
CID 11890273
4-[(S)-[(2R,4R,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-4-oxobutanoic acid
CID 1068909
[(R)-[(2S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-hydroxybenzoate
CID 143765540
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methyl] 4-methoxybenzoate;hydrochloride
CID 44784046
[(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 10981578
[(S)-[(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] methanesulfonate
CID 11760494
(R)-(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethanol
CID 11320

Frequently Asked Questions

What is the IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate?
The IUPAC name of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate (CID 5018597) is [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate.
What is the SMILES notation for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate?
The canonical SMILES for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate is C=CC1CN2CCC1CC2C(OC(=O)c1ccc(Cl)cc1)c1ccnc2ccccc12.
What is the InChIKey of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate?
The InChIKey is GHCHPKUPRWVVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-2-17-16-29-14-12-19(17)15-24(29)25(31-26(30)18-7-9-20(27)10-8-18)22-11-13-28-23-6-4-3-5-21(22)23/h2-11,13,17,19,24-25H,1,12,14-16H2.
What are the key properties of [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate?
[(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate has a molecular weight of 432.95 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 4-chlorobenzoate is sourced from PubChem (CID 5018597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).