3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile

C15H19N3 — CID 144537942

IUPAC3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile
SMILESN#Cc1cccc(C2CCC3CNCCN3C2)c1
InChIInChI=1S/C15H19N3/c16-9-12-2-1-3-13(8-12)14-4-5-15-10-17-6-7-18(15)11-14/h1-3,8,14-15,17H,4-7,10-11H2
InChIKeySMRCMEMRZPVLGU-UHFFFAOYSA-N
MW241.34 g/mol
LogP1.71
Rot. Bonds1

About 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile

3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile (PubChem CID 144537942) has the molecular formula C15H19N3 and a molecular weight of 241.34 g/mol. Its IUPAC name is 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile
PubChem CID144537942
Molecular FormulaC15H19N3
Molecular Weight241.34 g/mol
Exact Mass241.16
IUPAC Name3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile
SMILESN#Cc1cccc(C2CCC3CNCCN3C2)c1
InChIInChI=1S/C15H19N3/c16-9-12-2-1-3-13(8-12)14-4-5-15-10-17-6-7-18(15)11-14/h1-3,8,14-15,17H,4-7,10-11H2
InChIKeySMRCMEMRZPVLGU-UHFFFAOYSA-N
XLogP1.71
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.34
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile?
The IUPAC name of 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile (CID 144537942) is 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile.
What is the SMILES notation for 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile?
The canonical SMILES for 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile is N#Cc1cccc(C2CCC3CNCCN3C2)c1.
What is the InChIKey of 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile?
The InChIKey is SMRCMEMRZPVLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3/c16-9-12-2-1-3-13(8-12)14-4-5-15-10-17-6-7-18(15)11-14/h1-3,8,14-15,17H,4-7,10-11H2.
What are the key properties of 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile?
3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile has a molecular weight of 241.34 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,6,7,8,9,9a-octahydro-1H-pyrido[1,2-a]pyrazin-7-yl)benzonitrile is sourced from PubChem (CID 144537942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).