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

C28H33N3O — CID 21048944

IUPACN-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide
SMILESCCC1CN2CCC1CC2C(NC(=O)C(C)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C28H33N3O/c1-3-20-18-31-16-14-22(20)17-26(31)27(24-13-15-29-25-12-8-7-11-23(24)25)30-28(32)19(2)21-9-5-4-6-10-21/h4-13,15,19-20,22,26-27H,3,14,16-18H2,1-2H3,(H,30,32)
InChIKeyZYHSNMJUGPPPTO-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.32
Rot. Bonds6

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

N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide (PubChem CID 21048944) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide.

Molecular Properties

Compound NameN-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide
PubChem CID21048944
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC NameN-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide
SMILESCCC1CN2CCC1CC2C(NC(=O)C(C)c1ccccc1)c1ccnc2ccccc12
InChIInChI=1S/C28H33N3O/c1-3-20-18-31-16-14-22(20)17-26(31)27(24-13-15-29-25-12-8-7-11-23(24)25)30-28(32)19(2)21-9-5-4-6-10-21/h4-13,15,19-20,22,26-27H,3,14,16-18H2,1-2H3,(H,30,32)
InChIKeyZYHSNMJUGPPPTO-UHFFFAOYSA-N
XLogP5.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-1-phenylcyclopentane-1-carboxamide
CID 58697124
(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
2-(1,3-benzodioxol-5-yl)-N-[(R)-[(2R,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]acetamide
CID 58697141
N-[(R)-[(2R,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl]-2-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 90854834
[(R)-[(2S,4R,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-quinolin-4-ylmethyl] 2-cyclohexyl-2-phenylacetate
CID 58697117
[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl] 2-phenylacetate
CID 21048927
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
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

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide?
The IUPAC name of N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide (CID 21048944) is N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide.
What is the SMILES notation for N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide?
The canonical SMILES for N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide is CCC1CN2CCC1CC2C(NC(=O)C(C)c1ccccc1)c1ccnc2ccccc12.
What is the InChIKey of N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide?
The InChIKey is ZYHSNMJUGPPPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c1-3-20-18-31-16-14-22(20)17-26(31)27(24-13-15-29-25-12-8-7-11-23(24)25)30-28(32)19(2)21-9-5-4-6-10-21/h4-13,15,19-20,22,26-27H,3,14,16-18H2,1-2H3,(H,30,32).
What are the key properties of N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide?
N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide has a molecular weight of 427.59 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)-quinolin-4-ylmethyl]-2-phenylpropanamide is sourced from PubChem (CID 21048944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).