N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide

C12H18N4O2 — CID 79937724

IUPACN-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide
SMILESCC1CN2CCCC2CN1C(=O)C(=O)NCC#N
InChIInChI=1S/C12H18N4O2/c1-9-7-15-6-2-3-10(15)8-16(9)12(18)11(17)14-5-4-13/h9-10H,2-3,5-8H2,1H3,(H,14,17)
InChIKeyYTIJWTXPDHXPFJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.68
Rot. Bonds1

About N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide

N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide (PubChem CID 79937724) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide
PubChem CID79937724
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide
SMILESCC1CN2CCCC2CN1C(=O)C(=O)NCC#N
InChIInChI=1S/C12H18N4O2/c1-9-7-15-6-2-3-10(15)8-16(9)12(18)11(17)14-5-4-13/h9-10H,2-3,5-8H2,1H3,(H,14,17)
InChIKeyYTIJWTXPDHXPFJ-UHFFFAOYSA-N
XLogP-0.68
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-oxopropanenitrile
CID 79937725
N-(2-aminoethyl)-2-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-oxoacetamide
CID 79931298
N-(cyanomethyl)-2-(2,3-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 62122873
1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 78959510
2-amino-2-methyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one;dihydrochloride
CID 119888242
N-(cyanomethyl)-2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)acetamide
CID 61242794
2-methyl-3-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)amino]propanoic acid
CID 79943120
2,2-dimethyl-1-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)propan-1-one
CID 78992341
2,2,2-trifluoro-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone
CID 78960092
2-[(3R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-N-(3-chlorophenyl)-2-oxoacetamide
CID 129429874
(2S)-2-amino-3,3-dimethyl-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)butan-1-one
CID 79938834
2-(cyclopropylmethylamino)-1-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethanone;dihydrochloride
CID 119888274

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide?
The IUPAC name of N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide (CID 79937724) is N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide is CC1CN2CCCC2CN1C(=O)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide?
The InChIKey is YTIJWTXPDHXPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-7-15-6-2-3-10(15)8-16(9)12(18)11(17)14-5-4-13/h9-10H,2-3,5-8H2,1H3,(H,14,17).
What are the key properties of N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide?
N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide has a molecular weight of 250.30 g/mol, XLogP of -0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-oxoacetamide is sourced from PubChem (CID 79937724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).