2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

C20H18N6O — CID 156534755

IUPAC2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#Cc1cccc(-c2ccnc(N3CCN4CCN(C#N)CC4C3=O)c2)c1
InChIInChI=1S/C20H18N6O/c21-12-15-2-1-3-16(10-15)17-4-5-23-19(11-17)26-9-8-25-7-6-24(14-22)13-18(25)20(26)27/h1-5,10-11,18H,6-9,13H2
InChIKeyQXSFJVINOUUPGY-UHFFFAOYSA-N
MW358.41 g/mol
LogP1.43
Rot. Bonds2

About 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile

2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 156534755) has the molecular formula C20H18N6O and a molecular weight of 358.41 g/mol. Its IUPAC name is 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID156534755
Molecular FormulaC20H18N6O
Molecular Weight358.41 g/mol
Exact Mass358.15
IUPAC Name2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#Cc1cccc(-c2ccnc(N3CCN4CCN(C#N)CC4C3=O)c2)c1
InChIInChI=1S/C20H18N6O/c21-12-15-2-1-3-16(10-15)17-4-5-23-19(11-17)26-9-8-25-7-6-24(14-22)13-18(25)20(26)27/h1-5,10-11,18H,6-9,13H2
InChIKeyQXSFJVINOUUPGY-UHFFFAOYSA-N
XLogP1.43
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[6-(3-cyanophenyl)pyrimidin-4-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534577
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
2-(3-cyanophenyl)-N-(1-cyanopyrrolidin-3-yl)pyridine-4-carboxamide
CID 155229705
1-oxo-2-(4-phenoxyphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534656
(9aR)-1-oxo-2-(6-spiro[1,2-dihydroindazole-3,1'-cyclooctane]-4-ylpyridazin-3-yl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156559128
1-oxo-2-[3-[3-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534688
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534704
(3aR)-2-[5-(3-cyanophenyl)pyrimidin-2-yl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carbonitrile
CID 175561345
N-[4-(3-cyanophenyl)-2-pyridinyl]formamide
CID 134418130
3-[5-[(7aR)-2-amino-3-methyl-6-(4-methyl-2-pyridinyl)-4-oxo-5,7-dihydro-4aH-pyrrolo[3,4-d]pyrimidin-7a-yl]thiophen-3-yl]benzonitrile
CID 15948605
1-cyano-N-[5-(3-cyanophenyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980961

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 156534755) is 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#Cc1cccc(-c2ccnc(N3CCN4CCN(C#N)CC4C3=O)c2)c1.
What is the InChIKey of 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is QXSFJVINOUUPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O/c21-12-15-2-1-3-16(10-15)17-4-5-23-19(11-17)26-9-8-25-7-6-24(14-22)13-18(25)20(26)27/h1-5,10-11,18H,6-9,13H2.
What are the key properties of 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 358.41 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 156534755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).