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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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).