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

C15H24N4O — CID 162453280

IUPAC(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(CC3CCCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C15H24N4O/c16-12-17-6-7-18-8-9-19(15(20)14(18)11-17)10-13-4-2-1-3-5-13/h13-14H,1-11H2/t14-/m1/s1
InChIKeyREWOLQRCBIIBED-CQSZACIVSA-N
MW276.38 g/mol
LogP0.88
Rot. Bonds2

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

(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (PubChem CID 162453280) has the molecular formula C15H24N4O and a molecular weight of 276.38 g/mol. Its IUPAC name is (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.

Molecular Properties

Compound Name(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
PubChem CID162453280
Molecular FormulaC15H24N4O
Molecular Weight276.38 g/mol
Exact Mass276.20
IUPAC Name(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
SMILESN#CN1CCN2CCN(CC3CCCCC3)C(=O)[C@H]2C1
InChIInChI=1S/C15H24N4O/c16-12-17-6-7-18-8-9-19(15(20)14(18)11-17)10-13-4-2-1-3-5-13/h13-14H,1-11H2/t14-/m1/s1
InChIKeyREWOLQRCBIIBED-CQSZACIVSA-N
XLogP0.88
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.88
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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Related Compounds

1-oxo-2-(4-phenoxyphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534656
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
(9aR)-2-[5-[(1S,2S)-2-methylcyclohexyl]-1,3-thiazolidin-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 149307631
1-(cycloheptylmethyl)-3-(methylamino)azepan-2-one
CID 22984797
(9aR)-2-[5-(3-cyanocyclohexyl)-1,3-diazinan-2-yl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 146752319
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
1-(cyclohexylmethyl)-3-(propylamino)pyrrolidin-2-one
CID 54972766
(9aR)-1-oxo-2-[4-(trifluoromethyl)piperidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 147561163
(9aR)-1-oxo-2-[5-[(1S,2R)-2-(trifluoromethyl)cyclohexyl]-1,3-thiazolidin-2-yl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453286
3-cyclohexyl-1-(cyclopentylmethyl)-1,4-diazepane-2,5-dione
CID 64881695
1-cyclopentyl-4-(cyclopropylmethyl)-1,4-diazepan-5-one
CID 26344581
3-[4-(2-cyclohexylacetyl)piperazin-1-yl]-1-(3-methylbutyl)pyrrolidin-2-one
CID 91925897

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The IUPAC name of (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile (CID 162453280) is (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile.
What is the SMILES notation for (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The canonical SMILES for (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is N#CN1CCN2CCN(CC3CCCCC3)C(=O)[C@H]2C1.
What is the InChIKey of (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
The InChIKey is REWOLQRCBIIBED-CQSZACIVSA-N. The full InChI is InChI=1S/C15H24N4O/c16-12-17-6-7-18-8-9-19(15(20)14(18)11-17)10-13-4-2-1-3-5-13/h13-14H,1-11H2/t14-/m1/s1.
What are the key properties of (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile?
(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile has a molecular weight of 276.38 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile is sourced from PubChem (CID 162453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).