1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone

C17H19N3O — CID 79960182

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone
SMILESO=C(Cc1ccnc2ccccc12)C1CN2CCN1CC2
InChIInChI=1S/C17H19N3O/c21-17(16-12-19-7-9-20(16)10-8-19)11-13-5-6-18-15-4-2-1-3-14(13)15/h1-6,16H,7-12H2
InChIKeyPWPVGLMULQDERK-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.35
Rot. Bonds3

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone (PubChem CID 79960182) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone
PubChem CID79960182
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone
SMILESO=C(Cc1ccnc2ccccc12)C1CN2CCN1CC2
InChIInChI=1S/C17H19N3O/c21-17(16-12-19-7-9-20(16)10-8-19)11-13-5-6-18-15-4-2-1-3-14(13)15/h1-6,16H,7-12H2
InChIKeyPWPVGLMULQDERK-UHFFFAOYSA-N
XLogP1.35
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-(furan-2-yl)ethanone
CID 83172966
1-piperazin-1-yl-3-quinolin-4-ylpropan-2-one
CID 116559522
1-(5-methyloxolan-2-yl)-2-quinolin-4-ylethanone
CID 114979776
1-(3-methyloxolan-2-yl)-2-quinolin-4-ylethanone
CID 114979595
1-quinolin-4-ylbutan-2-one
CID 15695851
1-(1,3-dioxolan-2-yl)-3-quinolin-4-ylpropan-2-one
CID 103543731
2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]-1-piperazin-1-ylethanone
CID 135102977
quinolin-4-ylmethyl hydrogen carbonate
CID 154246402
1,4-diazabicyclo[2.2.2]octan-2-yl(naphthalen-1-yl)methanone
CID 79960184
1-cyclohexyl-3-quinolin-4-ylpropan-2-one
CID 114979761
1-(cyclopropylamino)-3-quinolin-4-ylpropan-2-one
CID 116555099
4-(quinolin-4-ylmethyl)-1-azabicyclo[3.2.1]octan-4-ol
CID 105365938

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone (CID 79960182) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone is O=C(Cc1ccnc2ccccc12)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone?
The InChIKey is PWPVGLMULQDERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c21-17(16-12-19-7-9-20(16)10-8-19)11-13-5-6-18-15-4-2-1-3-14(13)15/h1-6,16H,7-12H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone has a molecular weight of 281.36 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)-2-quinolin-4-ylethanone is sourced from PubChem (CID 79960182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).