2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one

C20H21N3O — CID 68905863

IUPAC2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(-c3cccnc3)ccc2CN1C1CN2CCC1CC2
InChIInChI=1S/C20H21N3O/c24-20-18-10-15(16-2-1-7-21-11-16)3-4-17(18)12-23(20)19-13-22-8-5-14(19)6-9-22/h1-4,7,10-11,14,19H,5-6,8-9,12-13H2
InChIKeyMFJCZUYTICSJDK-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.80
Rot. Bonds2

About 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one

2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one (PubChem CID 68905863) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one
PubChem CID68905863
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one
SMILESO=C1c2cc(-c3cccnc3)ccc2CN1C1CN2CCC1CC2
InChIInChI=1S/C20H21N3O/c24-20-18-10-15(16-2-1-7-21-11-16)3-4-17(18)12-23(20)19-13-22-8-5-14(19)6-9-22/h1-4,7,10-11,14,19H,5-6,8-9,12-13H2
InChIKeyMFJCZUYTICSJDK-UHFFFAOYSA-N
XLogP2.80
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3H-benzo[de]isoquinolin-1-one
CID 11779116
5-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyridin-4-yl-6H-furo[2,3-c]pyrrol-4-one
CID 11688146
2-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-methylpiperazin-1-yl)-3H-isoindol-1-one
CID 68902126
2-(1-azabicyclo[2.2.2]octan-3-yl)-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 45264684
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]isoindole-1,3-dione
CID 18645244
2-(1-azabicyclo[2.2.2]octan-3-yl)-5,6-dihydro-3H-benzo[de]isoquinolin-1-one
CID 163212941
3-[(E)-2-(4-pyridin-3-ylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
CID 19703121
5-pyridin-3-yl-2,3-dihydroinden-1-one
CID 18407230
3-[3-(5-pyridin-3-ylthiophen-2-yl)-1,2,4-triazol-1-yl]-1-azabicyclo[2.2.2]octane
CID 11522911
6-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-ethyl-2,3,6-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-7-one
CID 53317927
6-pyridin-3-yl-2,3-dihydrochromen-4-one
CID 125180520
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117457565

Frequently Asked Questions

What is the IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one?
The IUPAC name of 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one (CID 68905863) is 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one is O=C1c2cc(-c3cccnc3)ccc2CN1C1CN2CCC1CC2.
What is the InChIKey of 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one?
The InChIKey is MFJCZUYTICSJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O/c24-20-18-10-15(16-2-1-7-21-11-16)3-4-17(18)12-23(20)19-13-22-8-5-14(19)6-9-22/h1-4,7,10-11,14,19H,5-6,8-9,12-13H2.
What are the key properties of 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one?
2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one has a molecular weight of 319.41 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azabicyclo[2.2.2]octan-3-yl)-6-pyridin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 68905863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).