4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile

C17H21N3O — CID 133442890

IUPAC4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN3CCCCC3C2)c1
InChIInChI=1S/C17H21N3O/c1-13(21)14-5-6-15(11-18)17(10-14)20-9-8-19-7-3-2-4-16(19)12-20/h5-6,10,16H,2-4,7-9,12H2,1H3
InChIKeyIPAHTQVYVNFNNW-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.44
Rot. Bonds2

About 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile

4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile (PubChem CID 133442890) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
PubChem CID133442890
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCN3CCCCC3C2)c1
InChIInChI=1S/C17H21N3O/c1-13(21)14-5-6-15(11-18)17(10-14)20-9-8-19-7-3-2-4-16(19)12-20/h5-6,10,16H,2-4,7-9,12H2,1H3
InChIKeyIPAHTQVYVNFNNW-UHFFFAOYSA-N
XLogP2.44
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile?
The IUPAC name of 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile (CID 133442890) is 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile.
What is the SMILES notation for 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile?
The canonical SMILES for 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile is CC(=O)c1ccc(C#N)c(N2CCN3CCCCC3C2)c1.
What is the InChIKey of 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile?
The InChIKey is IPAHTQVYVNFNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13(21)14-5-6-15(11-18)17(10-14)20-9-8-19-7-3-2-4-16(19)12-20/h5-6,10,16H,2-4,7-9,12H2,1H3.
What are the key properties of 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile?
4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile is sourced from PubChem (CID 133442890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).