1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone

C15H29N3O2 — CID 125416669

IUPAC1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(CC(C)C)CCN2[C@](C)(CO)C1
InChIInChI=1S/C15H29N3O2/c1-12(2)7-16-5-6-18-14(8-16)9-17(13(3)20)10-15(18,4)11-19/h12,14,19H,5-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyDEUBQSQEMKREOR-GJZGRUSLSA-N
MW283.42 g/mol
LogP0.24
Rot. Bonds3

About 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone

1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone (PubChem CID 125416669) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
PubChem CID125416669
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Name1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CN(CC(C)C)CCN2[C@](C)(CO)C1
InChIInChI=1S/C15H29N3O2/c1-12(2)7-16-5-6-18-14(8-16)9-17(13(3)20)10-15(18,4)11-19/h12,14,19H,5-11H2,1-4H3/t14-,15-/m0/s1
InChIKeyDEUBQSQEMKREOR-GJZGRUSLSA-N
XLogP0.24
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone with MolForge

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Related Compounds

1-[(9aR)-2-acetyl-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3,3-dimethylbutan-1-one
CID 124877658
2-[(2S)-2-methyl-4-(2-methylpropyl)piperazin-1-yl]acetic acid
CID 166175465
1-[(9aS)-4,4-dimethyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone
CID 124875248
[(4S,9aR)-2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-(oxan-4-yl)methanone
CID 124877365
1-[2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]ethanone
CID 176559306
2-[4-(2-methylpropyl)piperazin-1-yl]-2-oxoacetic acid
CID 2051289
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433
1-[(4R)-4-[4-(2-methylpropyl)piperazin-1-yl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone
CID 125462429
2-methyl-1-[1'-(2-methylpropyl)spiro[1,3,4,7,9,9a-hexahydropyrazino[2,1-c][1,4]oxazine-6,3'-azetidine]-8-yl]propan-1-one
CID 162827915
2-methyl-1-[2-(2-methylpropyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 58912894
2-amino-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 2756453
1-(2-methylpropyl)-4-[1-(2-methylpropyl)pyrrolidin-3-yl]piperazine
CID 155459870

Frequently Asked Questions

What is the IUPAC name of 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone?
The IUPAC name of 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone (CID 125416669) is 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone.
What is the SMILES notation for 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone?
The canonical SMILES for 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone is CC(=O)N1C[C@@H]2CN(CC(C)C)CCN2[C@](C)(CO)C1.
What is the InChIKey of 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone?
The InChIKey is DEUBQSQEMKREOR-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-12(2)7-16-5-6-18-14(8-16)9-17(13(3)20)10-15(18,4)11-19/h12,14,19H,5-11H2,1-4H3/t14-,15-/m0/s1.
What are the key properties of 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone?
1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone has a molecular weight of 283.42 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,9aS)-4-(hydroxymethyl)-4-methyl-8-(2-methylpropyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-2-yl]ethanone is sourced from PubChem (CID 125416669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).