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

C20H20N4O — CID 156534649

IUPAC1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3cccc(-c4ccccc4)c3)C(=O)C2C1
InChIInChI=1S/C20H20N4O/c21-15-22-9-10-23-11-12-24(20(25)19(23)14-22)18-8-4-7-17(13-18)16-5-2-1-3-6-16/h1-8,13,19H,9-12,14H2
InChIKeyROFOVPAZVATXMS-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.17
Rot. Bonds2

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

1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 156534649) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID156534649
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(c3cccc(-c4ccccc4)c3)C(=O)C2C1
InChIInChI=1S/C20H20N4O/c21-15-22-9-10-23-11-12-24(20(25)19(23)14-22)18-8-4-7-17(13-18)16-5-2-1-3-6-16/h1-8,13,19H,9-12,14H2
InChIKeyROFOVPAZVATXMS-UHFFFAOYSA-N
XLogP2.17
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 156534649) is 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#CN1CCN2CCN(c3cccc(-c4ccccc4)c3)C(=O)C2C1.
What is the InChIKey of 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is ROFOVPAZVATXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c21-15-22-9-10-23-11-12-24(20(25)19(23)14-22)18-8-4-7-17(13-18)16-5-2-1-3-6-16/h1-8,13,19H,9-12,14H2.
What are the key properties of 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 156534649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).