(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

C19H29N7O — CID 146752319

IUPAC(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
SMILESN#CC1CCCC(C2CNC(N3CCN4CCN(C#N)C[C@@H]4C3=O)NC2)C1
InChIInChI=1S/C19H29N7O/c20-9-14-2-1-3-15(8-14)16-10-22-19(23-11-16)26-7-6-25-5-4-24(13-21)12-17(25)18(26)27/h14-17,19,22-23H,1-8,10-12H2/t14?,15?,16?,17-,19?/m1/s1
InChIKeyOHGBJTHUYNPCNX-YMVOSSCXSA-N
MW371.49 g/mol
LogP-0.28
Rot. Bonds2

About (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

(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 (PubChem CID 146752319) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146752319
Molecular FormulaC19H29N7O
Molecular Weight371.49 g/mol
Exact Mass371.24
IUPAC Name(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
SMILESN#CC1CCCC(C2CNC(N3CCN4CCN(C#N)C[C@@H]4C3=O)NC2)C1
InChIInChI=1S/C19H29N7O/c20-9-14-2-1-3-15(8-14)16-10-22-19(23-11-16)26-7-6-25-5-4-24(13-21)12-17(25)18(26)27/h14-17,19,22-23H,1-8,10-12H2/t14?,15?,16?,17-,19?/m1/s1
InChIKeyOHGBJTHUYNPCNX-YMVOSSCXSA-N
XLogP-0.28
TPSA98.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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)-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
(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
(9aR)-2-(cyclohexylmethyl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 162453280
7-azabicyclo[4.2.0]octane-3-carbonitrile
CID 66606965
(4aR,8aR)-7-(5-cyclohexyl-1,3-thiazolidin-2-yl)-8-oxo-3,4,4a,5,6,8a-hexahydro-1H-2,7-naphthyridine-2-carbonitrile
CID 153036522
2-(2-cyclohexyl-4-fluoro-1,3-thiazol-5-yl)-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534622
1-oxo-2-(3-phenylphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534649
1-oxo-2-(4-phenoxyphenyl)-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534656
(9aR)-1-oxo-2-[3-(trifluoromethyl)phenyl]-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534665
2-[4-(3-cyanophenyl)-2-pyridinyl]-1-oxo-3,4,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carbonitrile
CID 156534755
1-(3-cyanocyclohexyl)-3-[[(2R,4S,5R)-5-[(4-piperidin-2-ylpiperazin-1-yl)methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]urea
CID 163173918

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#CC1CCCC(C2CNC(N3CCN4CCN(C#N)C[C@@H]4C3=O)NC2)C1.
What is the InChIKey of (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?
The InChIKey is OHGBJTHUYNPCNX-YMVOSSCXSA-N. The full InChI is InChI=1S/C19H29N7O/c20-9-14-2-1-3-15(8-14)16-10-22-19(23-11-16)26-7-6-25-5-4-24(13-21)12-17(25)18(26)27/h14-17,19,22-23H,1-8,10-12H2/t14?,15?,16?,17-,19?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 371.49 g/mol, XLogP of -0.28, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 146752319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).