[5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone

C15H21N3O — CID 117050463

IUPAC[5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone
SMILESNCCC1CC2CCC1CN2C(=O)c1cccnc1
InChIInChI=1S/C15H21N3O/c16-6-5-11-8-14-4-3-13(11)10-18(14)15(19)12-2-1-7-17-9-12/h1-2,7,9,11,13-14H,3-6,8,10,16H2
InChIKeyBVGOPQDAUSJGCM-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.67
Rot. Bonds3

About [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone

[5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone (PubChem CID 117050463) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone
PubChem CID117050463
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name[5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone
SMILESNCCC1CC2CCC1CN2C(=O)c1cccnc1
InChIInChI=1S/C15H21N3O/c16-6-5-11-8-14-4-3-13(11)10-18(14)15(19)12-2-1-7-17-9-12/h1-2,7,9,11,13-14H,3-6,8,10,16H2
InChIKeyBVGOPQDAUSJGCM-UHFFFAOYSA-N
XLogP1.67
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(pyridine-3-carbonyl)-2-azabicyclo[2.2.2]octane-5-carboxylic acid
CID 117050546
6-azabicyclo[3.2.1]octan-6-yl(pyridin-3-yl)methanone
CID 117050693
pyridin-3-yl(2-thia-5-azabicyclo[2.2.1]heptan-5-yl)methanone
CID 122270184
2,6-diazabicyclo[3.2.2]nonan-6-yl(pyridin-3-yl)methanone
CID 117050381
[(1S,4R,7S)-7-(cyclopropylmethoxy)-2-azabicyclo[2.2.1]heptan-2-yl]-pyridin-3-ylmethanone
CID 98780270
3-azabicyclo[3.1.0]hexan-3-yl(pyridin-3-yl)methanone
CID 110476999
pyridin-3-yl-[3-(triazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 121178011
[(2S,4S)-4-hydroxy-2-methylpiperidin-1-yl]-pyridin-3-ylmethanone
CID 136582250
(3-hydroxyazetidin-1-yl)-pyridin-3-ylmethanone
CID 63106557
pyridin-3-yl-[(1R,5S)-6-(pyrrolidine-1-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164643415
3-[1-(pyridine-3-carbonyl)piperidin-2-yl]propanoic acid
CID 62215598
2-[1-(pyridine-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61371830

Frequently Asked Questions

What is the IUPAC name of [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone (CID 117050463) is [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone is NCCC1CC2CCC1CN2C(=O)c1cccnc1.
What is the InChIKey of [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone?
The InChIKey is BVGOPQDAUSJGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c16-6-5-11-8-14-4-3-13(11)10-18(14)15(19)12-2-1-7-17-9-12/h1-2,7,9,11,13-14H,3-6,8,10,16H2.
What are the key properties of [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone?
[5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone has a molecular weight of 259.35 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminoethyl)-2-azabicyclo[2.2.2]octan-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 117050463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).