[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone

C13H16N2O — CID 99934532

IUPAC[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C13H16N2O/c16-13(11-1-5-14-6-2-11)12-9-15-7-3-10(12)4-8-15/h1-2,5-6,10,12H,3-4,7-9H2/t12-/m1/s1
InChIKeyOCSWHYWXCCQAFC-GFCCVEGCSA-N
MW216.28 g/mol
LogP1.61
Rot. Bonds2

About [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone

[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone (PubChem CID 99934532) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
PubChem CID99934532
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)[C@@H]1CN2CCC1CC2
InChIInChI=1S/C13H16N2O/c16-13(11-1-5-14-6-2-11)12-9-15-7-3-10(12)4-8-15/h1-2,5-6,10,12H,3-4,7-9H2/t12-/m1/s1
InChIKeyOCSWHYWXCCQAFC-GFCCVEGCSA-N
XLogP1.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl-(4-methylphenyl)methanone chloride
CID 53312619
1-azabicyclo[2.2.2]octan-3-yl-(3-chloro-4-fluorophenyl)methanone
CID 71535691
(3-hydroxypyrrolidin-1-yl)-pyridin-4-ylmethanone
CID 62917595
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-pyridin-4-ylfuran-2-carboxamide
CID 23599456
[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-pyridin-4-ylmethanone
CID 56864691
1-azabicyclo[2.2.2]octane-3-carbohydrazide
CID 573413
[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 133122918
[1-(2-methylpropyl)piperidin-4-yl]-pyridin-4-ylmethanone
CID 174877965
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl(pyridin-4-yl)methanone
CID 42892856
2-(pyridine-4-carbonyl)cyclohexan-1-one
CID 10560075
3,8-diazabicyclo[3.2.1]octan-3-yl(pyridin-4-yl)methanone
CID 171922173
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone?
The IUPAC name of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone (CID 99934532) is [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)[C@@H]1CN2CCC1CC2.
What is the InChIKey of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone?
The InChIKey is OCSWHYWXCCQAFC-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N2O/c16-13(11-1-5-14-6-2-11)12-9-15-7-3-10(12)4-8-15/h1-2,5-6,10,12H,3-4,7-9H2/t12-/m1/s1.
What are the key properties of [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone?
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone has a molecular weight of 216.28 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-azabicyclo[2.2.2]octan-3-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 99934532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).