2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile

C16H21N3 — CID 107927637

IUPAC2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCN3CCCCC3C2)c(C#N)c1
InChIInChI=1S/C16H21N3/c1-13-5-6-16(14(10-13)11-17)19-9-8-18-7-3-2-4-15(18)12-19/h5-6,10,15H,2-4,7-9,12H2,1H3
InChIKeyAKZFNKIQMVZEFQ-UHFFFAOYSA-N
MW255.36 g/mol
LogP2.54
Rot. Bonds1

About 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile (PubChem CID 107927637) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile.

Molecular Properties

Compound Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
PubChem CID107927637
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile
SMILESCc1ccc(N2CCN3CCCCC3C2)c(C#N)c1
InChIInChI=1S/C16H21N3/c1-13-5-6-16(14(10-13)11-17)19-9-8-18-7-3-2-4-15(18)12-19/h5-6,10,15H,2-4,7-9,12H2,1H3
InChIKeyAKZFNKIQMVZEFQ-UHFFFAOYSA-N
XLogP2.54
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025973
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-fluorobenzonitrile
CID 79025974
2-(2,4-dimethylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79930616
4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 133442890
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorobenzonitrile
CID 78955458
2-amino-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 104716921
2-(4-cyclopropylpiperazin-1-yl)-4-methylbenzonitrile
CID 62301953
1-(2-cyano-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 107926648
2-(6-methylquinolin-4-yl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 133458927
1-(2-cyano-4-methylphenyl)piperidine-3-carboxamide
CID 107926802
1-(2-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpyrrolidine
CID 78021133
2-(2-chloro-4-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79938997

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile?
The IUPAC name of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile (CID 107927637) is 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile.
What is the SMILES notation for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile?
The canonical SMILES for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile is Cc1ccc(N2CCN3CCCCC3C2)c(C#N)c1.
What is the InChIKey of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile?
The InChIKey is AKZFNKIQMVZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-13-5-6-16(14(10-13)11-17)19-9-8-18-7-3-2-4-15(18)12-19/h5-6,10,15H,2-4,7-9,12H2,1H3.
What are the key properties of 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile?
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile has a molecular weight of 255.36 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-methylbenzonitrile is sourced from PubChem (CID 107927637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).