1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one

C13H16N2O — CID 112534839

IUPAC1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CC2CC2C1
InChIInChI=1S/C13H16N2O/c16-13(15-8-10-7-11(10)9-15)5-4-12-3-1-2-6-14-12/h1-3,6,10-11H,4-5,7-9H2
InChIKeyWTPFUHHEJSHRER-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.49
Rot. Bonds3

About 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one

1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one (PubChem CID 112534839) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
PubChem CID112534839
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one
SMILESO=C(CCc1ccccn1)N1CC2CC2C1
InChIInChI=1S/C13H16N2O/c16-13(15-8-10-7-11(10)9-15)5-4-12-3-1-2-6-14-12/h1-3,6,10-11H,4-5,7-9H2
InChIKeyWTPFUHHEJSHRER-UHFFFAOYSA-N
XLogP1.49
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridin-2-ylethanone
CID 112534802
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-[3-(methylamino)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81466575
3-pyridin-2-yl-1-(3-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 114289949
(3S,4R)-4-pyridin-3-yl-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70708658
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 136534066
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 133139254
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 72939929
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
8-methyl-2-(3-pyridin-2-ylpropanoyl)-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazin-9-one
CID 50961999
1-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 72919697
3-pyridin-2-yl-1-(4-pyrrolidin-2-ylpiperidin-1-yl)propan-1-one
CID 114289968

Frequently Asked Questions

What is the IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one (CID 112534839) is 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one is O=C(CCc1ccccn1)N1CC2CC2C1.
What is the InChIKey of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one?
The InChIKey is WTPFUHHEJSHRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-13(15-8-10-7-11(10)9-15)5-4-12-3-1-2-6-14-12/h1-3,6,10-11H,4-5,7-9H2.
What are the key properties of 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one?
1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one has a molecular weight of 216.28 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 112534839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).