2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone

C13H17N3O — CID 116575964

IUPAC2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESNc1ccncc1CC(=O)C1CC2CCC1N2
InChIInChI=1S/C13H17N3O/c14-11-3-4-15-7-8(11)5-13(17)10-6-9-1-2-12(10)16-9/h3-4,7,9-10,12,16H,1-2,5-6H2,(H2,14,15)
InChIKeyBEXZLTWJLWQOFN-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.92
Rot. Bonds3

About 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone

2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone (PubChem CID 116575964) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone
PubChem CID116575964
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone
SMILESNc1ccncc1CC(=O)C1CC2CCC1N2
InChIInChI=1S/C13H17N3O/c14-11-3-4-15-7-8(11)5-13(17)10-6-9-1-2-12(10)16-9/h3-4,7,9-10,12,16H,1-2,5-6H2,(H2,14,15)
InChIKeyBEXZLTWJLWQOFN-UHFFFAOYSA-N
XLogP0.92
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-amino-3-pyridinyl)-1-cyclobutylethanone
CID 64981791
2-(4-amino-3-pyridinyl)-1-pyrrolidin-3-ylethanone
CID 116568289
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3,4-dichlorophenyl)ethanone
CID 116575873
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(3-bromothiophen-2-yl)ethanone
CID 116576070
N-(4-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-2-carboxamide
CID 83166662
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(1-propan-2-ylpyrazol-3-yl)ethanone
CID 116575965
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 116576079
2-(4-amino-3-pyridinyl)-1-(3-ethyl-1,4-dithian-2-yl)ethanone
CID 115385851
3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one
CID 116558468
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116575981
1-(8-azabicyclo[3.2.1]octan-3-yl)-2-pyridin-4-ylethanone
CID 171945188
1-(7-azabicyclo[2.2.1]heptan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116576152

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone?
The IUPAC name of 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone (CID 116575964) is 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone.
What is the SMILES notation for 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone?
The canonical SMILES for 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone is Nc1ccncc1CC(=O)C1CC2CCC1N2.
What is the InChIKey of 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone?
The InChIKey is BEXZLTWJLWQOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c14-11-3-4-15-7-8(11)5-13(17)10-6-9-1-2-12(10)16-9/h3-4,7,9-10,12,16H,1-2,5-6H2,(H2,14,15).
What are the key properties of 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone?
2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone has a molecular weight of 231.30 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-3-pyridinyl)-1-(7-azabicyclo[2.2.1]heptan-2-yl)ethanone is sourced from PubChem (CID 116575964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).