4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile

C23H28N4 — CID 154155062

IUPAC4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile
SMILESN#CC(CCN1CCN2CCCCC2C1)(c1ccccc1)c1ccccn1
InChIInChI=1S/C23H28N4/c24-19-23(20-8-2-1-3-9-20,22-11-4-6-13-25-22)12-15-26-16-17-27-14-7-5-10-21(27)18-26/h1-4,6,8-9,11,13,21H,5,7,10,12,14-18H2
InChIKeyJOLLHQVHUOUYJO-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.45
Rot. Bonds5

About 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile

4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile (PubChem CID 154155062) has the molecular formula C23H28N4 and a molecular weight of 360.50 g/mol. Its IUPAC name is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile.

Molecular Properties

Compound Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile
PubChem CID154155062
Molecular FormulaC23H28N4
Molecular Weight360.50 g/mol
Exact Mass360.23
IUPAC Name4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile
SMILESN#CC(CCN1CCN2CCCCC2C1)(c1ccccc1)c1ccccn1
InChIInChI=1S/C23H28N4/c24-19-23(20-8-2-1-3-9-20,22-11-4-6-13-25-22)12-15-26-16-17-27-14-7-5-10-21(27)18-26/h1-4,6,8-9,11,13,21H,5,7,10,12,14-18H2
InChIKeyJOLLHQVHUOUYJO-UHFFFAOYSA-N
XLogP3.45
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-phenylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162074
(9aR)-2-[(1-benzylimidazol-2-yl)methyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 124607255
3-hydroxy-2-phenyl-2-pyridin-2-ylpropanenitrile
CID 23339927
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]benzonitrile
CID 142658800
(2S)-3-[4-[(2R)-2-cyano-2-phenyl-2-pyridin-2-ylethyl]phenyl]-2-phenyl-2-pyridin-2-ylpropanenitrile
CID 92530275
(9aR)-2-benzyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 86333935
2-amino-4-(4-cyclopropylpiperazin-1-yl)-2-phenylbutanenitrile
CID 116692537
2-[3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propoxy]aniline
CID 79919026
2-(2-pyridin-4-ylethyl)-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 13162078
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-diphenylbutanenitrile
CID 154841334
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)pyridine-2-carbonitrile
CID 79932272
2-[2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)ethyl]-1,3-thiazole
CID 79930238

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile?
The IUPAC name of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile (CID 154155062) is 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile.
What is the SMILES notation for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile?
The canonical SMILES for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile is N#CC(CCN1CCN2CCCCC2C1)(c1ccccc1)c1ccccn1.
What is the InChIKey of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile?
The InChIKey is JOLLHQVHUOUYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4/c24-19-23(20-8-2-1-3-9-20,22-11-4-6-13-25-22)12-15-26-16-17-27-14-7-5-10-21(27)18-26/h1-4,6,8-9,11,13,21H,5,7,10,12,14-18H2.
What are the key properties of 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile?
4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile has a molecular weight of 360.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-phenyl-2-pyridin-2-ylbutanenitrile is sourced from PubChem (CID 154155062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).