2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

C19H27N3O2 — CID 50968893

IUPAC2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCC(=O)c1c(C)cc(C)c(CN2CCN3CCNC(=O)C3C2)c1C
InChIInChI=1S/C19H27N3O2/c1-12-9-13(2)18(15(4)23)14(3)16(12)10-21-7-8-22-6-5-20-19(24)17(22)11-21/h9,17H,5-8,10-11H2,1-4H3,(H,20,24)
InChIKeyLJIUXUAKYXYYMR-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.43
Rot. Bonds3

About 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one

2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (PubChem CID 50968893) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.

Molecular Properties

Compound Name2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
PubChem CID50968893
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
SMILESCC(=O)c1c(C)cc(C)c(CN2CCN3CCNC(=O)C3C2)c1C
InChIInChI=1S/C19H27N3O2/c1-12-9-13(2)18(15(4)23)14(3)16(12)10-21-7-8-22-6-5-20-19(24)17(22)11-21/h9,17H,5-8,10-11H2,1-4H3,(H,20,24)
InChIKeyLJIUXUAKYXYYMR-UHFFFAOYSA-N
XLogP1.43
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one with MolForge

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Related Compounds

2-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50949222
1-[2,4,6-trimethyl-3-[[3-(methylamino)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119920332
1-[3-[(4-acetyl-1,4-diazepan-1-yl)methyl]-2,4,6-trimethylphenyl]ethanone
CID 30760359
1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone
CID 75436645
2-[(3,4-dichlorophenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50959397
1-[2,4,6-trimethyl-3-[[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl]phenyl]ethanone
CID 35316912
1-[4-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55566268
1-[3-[[(6S)-6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl]methyl]-2,4,6-trimethylphenyl]ethanone
CID 95726681
2-[4-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 33075299
(9aR)-2-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 98740572
1-[2,4,6-trimethyl-3-[(2-pyridin-3-ylpiperazin-1-yl)methyl]phenyl]ethanone
CID 120755321
1-[(3-acetyl-2,4,6-trimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 102561296

Frequently Asked Questions

What is the IUPAC name of 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The IUPAC name of 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one (CID 50968893) is 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one.
What is the SMILES notation for 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The canonical SMILES for 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is CC(=O)c1c(C)cc(C)c(CN2CCN3CCNC(=O)C3C2)c1C.
What is the InChIKey of 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
The InChIKey is LJIUXUAKYXYYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-12-9-13(2)18(15(4)23)14(3)16(12)10-21-7-8-22-6-5-20-19(24)17(22)11-21/h9,17H,5-8,10-11H2,1-4H3,(H,20,24).
What are the key properties of 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one?
2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one has a molecular weight of 329.44 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-acetyl-2,4,6-trimethylphenyl)methyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one is sourced from PubChem (CID 50968893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).