1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone

C24H31N3O3 — CID 162937504

IUPAC1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone
SMILESCC1(CO)CN(Cc2ccccc2)CC2CN(C(=O)COc3ccccc3)CCN21
InChIInChI=1S/C24H31N3O3/c1-24(19-28)18-25(14-20-8-4-2-5-9-20)15-21-16-26(12-13-27(21)24)23(29)17-30-22-10-6-3-7-11-22/h2-11,21,28H,12-19H2,1H3
InChIKeyFJZVUUUTQUZGHA-UHFFFAOYSA-N
MW409.53 g/mol
LogP1.85
Rot. Bonds6

About 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone

1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone (PubChem CID 162937504) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone
PubChem CID162937504
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone
SMILESCC1(CO)CN(Cc2ccccc2)CC2CN(C(=O)COc3ccccc3)CCN21
InChIInChI=1S/C24H31N3O3/c1-24(19-28)18-25(14-20-8-4-2-5-9-20)15-21-16-26(12-13-27(21)24)23(29)17-30-22-10-6-3-7-11-22/h2-11,21,28H,12-19H2,1H3
InChIKeyFJZVUUUTQUZGHA-UHFFFAOYSA-N
XLogP1.85
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone with MolForge

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Related Compounds

[(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
[(4S,9aS)-2-benzyl-4-methyl-8-(pyridin-3-ylmethyl)-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
CID 124877798
[(4S,9aR)-2-benzyl-8-cyclohexyl-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-4-yl]methanol
CID 124877955
1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one
CID 124873323
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-[(4S,9aR)-2-(4-chlorobenzoyl)-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-methoxyethanone
CID 125418288
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone;oxalic acid
CID 163329557
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-phenoxyethanone
CID 780106
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-phenoxyethanone
CID 670243
2-phenoxy-1-[4-[(3-phenoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 2878469

Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone?
The IUPAC name of 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone (CID 162937504) is 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone is CC1(CO)CN(Cc2ccccc2)CC2CN(C(=O)COc3ccccc3)CCN21.
What is the InChIKey of 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone?
The InChIKey is FJZVUUUTQUZGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-24(19-28)18-25(14-20-8-4-2-5-9-20)15-21-16-26(12-13-27(21)24)23(29)17-30-22-10-6-3-7-11-22/h2-11,21,28H,12-19H2,1H3.
What are the key properties of 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone?
1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone has a molecular weight of 409.53 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-(hydroxymethyl)-4-methyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-2-phenoxyethanone is sourced from PubChem (CID 162937504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).