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

C26H27ClN2O2 — CID 21048924

IUPAC[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate
SMILESCCC1CN2CCC1CC2C(OC(=O)c1ccccc1Cl)c1ccnc2ccccc12
InChIInChI=1S/C26H27ClN2O2/c1-2-17-16-29-14-12-18(17)15-24(29)25(31-26(30)21-8-3-5-9-22(21)27)20-11-13-28-23-10-6-4-7-19(20)23/h3-11,13,17-18,24-25H,2,12,14-16H2,1H3
InChIKeyWTEPWVLVWJRRQF-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.91
Rot. Bonds5

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

[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate (PubChem CID 21048924) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate
PubChem CID21048924
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate
SMILESCCC1CN2CCC1CC2C(OC(=O)c1ccccc1Cl)c1ccnc2ccccc12
InChIInChI=1S/C26H27ClN2O2/c1-2-17-16-29-14-12-18(17)15-24(29)25(31-26(30)21-8-3-5-9-22(21)27)20-11-13-28-23-10-6-4-7-19(20)23/h3-11,13,17-18,24-25H,2,12,14-16H2,1H3
InChIKeyWTEPWVLVWJRRQF-UHFFFAOYSA-N
XLogP5.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate with MolForge

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Related Compounds

bis[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] (15S,16S)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 11445834
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
bis[(S)-[(2R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 134855537
[(S)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 9H-xanthene-9-carboxylate
CID 58697136
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
CID 58697089
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
CID 58697117
4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
CID 51036188
2-[(S)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethoxy]-2-methyl-1-phenylpropan-1-one
CID 102215392
(R)-[(2S,4R,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 682015
(S)-[(2R,4R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 134840087
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethanol
CID 6914728
[(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 3-chlorobenzoate
CID 18635142

Frequently Asked Questions

What is the IUPAC name of [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate?
The IUPAC name of [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate (CID 21048924) is [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate.
What is the SMILES notation for [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate?
The canonical SMILES for [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate is CCC1CN2CCC1CC2C(OC(=O)c1ccccc1Cl)c1ccnc2ccccc12.
What is the InChIKey of [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate?
The InChIKey is WTEPWVLVWJRRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-2-17-16-29-14-12-18(17)15-24(29)25(31-26(30)21-8-3-5-9-22(21)27)20-11-13-28-23-10-6-4-7-19(20)23/h3-11,13,17-18,24-25H,2,12,14-16H2,1H3.
What are the key properties of [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate?
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate has a molecular weight of 434.97 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate is sourced from PubChem (CID 21048924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).