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

C27H30N2O2 — CID 21048927

IUPAC[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
SMILESCCC1CN2CCC1CC2C(OC(=O)Cc1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C27H30N2O2/c1-2-20-18-29-15-13-21(20)17-25(29)27(31-26(30)16-19-8-4-3-5-9-19)23-12-14-28-24-11-7-6-10-22(23)24/h3-12,14,20-21,25,27H,2,13,15-18H2,1H3
InChIKeyZTOVOWYNYLMCFW-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.18
Rot. Bonds6

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

[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate (PubChem CID 21048927) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate.

Molecular Properties

Compound Name[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
PubChem CID21048927
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
SMILESCCC1CN2CCC1CC2C(OC(=O)Cc1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C27H30N2O2/c1-2-20-18-29-15-13-21(20)17-25(29)27(31-26(30)16-19-8-4-3-5-9-19)23-12-14-28-24-11-7-6-10-22(23)24/h3-12,14,20-21,25,27H,2,13,15-18H2,1H3
InChIKeyZTOVOWYNYLMCFW-UHFFFAOYSA-N
XLogP5.18
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-naphthalen-2-ylacetate
CID 58697089
4-[(R)-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-phenylmethoxymethyl]quinoline;phosphenous acid
CID 51036188
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
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
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-chlorobenzoate
CID 21048924
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
CID 58697117
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
[(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,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]-quinolin-4-ylmethanol;dihydrochloride
CID 138319522

Frequently Asked Questions

What is the IUPAC name of [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate?
The IUPAC name of [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate (CID 21048927) is [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate.
What is the SMILES notation for [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate?
The canonical SMILES for [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate is CCC1CN2CCC1CC2C(OC(=O)Cc1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate?
The InChIKey is ZTOVOWYNYLMCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-2-20-18-29-15-13-21(20)17-25(29)27(31-26(30)16-19-8-4-3-5-9-19)23-12-14-28-24-11-7-6-10-22(23)24/h3-12,14,20-21,25,27H,2,13,15-18H2,1H3.
What are the key properties of [(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate?
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate has a molecular weight of 414.55 g/mol, XLogP of 5.18, 6 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-phenylacetate is sourced from PubChem (CID 21048927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).