1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone

C18H30N2O3 — CID 140684554

IUPAC1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCC(=O)N1C2CCCCC2N(C(=O)CC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C18H30N2O3/c1-13-12-19(18(22)11-15-7-9-23-10-8-15)16-5-3-4-6-17(16)20(13)14(2)21/h13,15-17H,3-12H2,1-2H3/t13-,16?,17?/m0/s1
InChIKeyCAUCJYUTGFYJEM-IGEOTXOUSA-N
MW322.45 g/mol
LogP2.19
Rot. Bonds2

About 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone

1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 140684554) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID140684554
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCC(=O)N1C2CCCCC2N(C(=O)CC2CCOCC2)C[C@@H]1C
InChIInChI=1S/C18H30N2O3/c1-13-12-19(18(22)11-15-7-9-23-10-8-15)16-5-3-4-6-17(16)20(13)14(2)21/h13,15-17H,3-12H2,1-2H3/t13-,16?,17?/m0/s1
InChIKeyCAUCJYUTGFYJEM-IGEOTXOUSA-N
XLogP2.19
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-1-[(2S,5S)-2,5-dimethylmorpholin-4-yl]ethanone
CID 95157279
1-[(2R)-2-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]pyrrolidin-1-yl]-2-(oxan-4-yl)ethanone
CID 129351917
1-[(2R,3aR,7aR)-2-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-2-cyclopentylethanone
CID 124835824
1-[2-(bromomethyl)-5-methylmorpholin-4-yl]-2-cycloheptylethanone
CID 114459047
1-[2-amino-3-(methoxymethyl)azetidin-1-yl]-2-(oxan-4-yl)ethanone
CID 144653900
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-cyclohexylethanone
CID 81212285
1-[(2S)-4-[(3,5-dimethoxycyclohexyl)methyl]-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684346
1-[(2S)-4-(1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-6-carbonyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684438
1-[(2S)-4-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ylmethyl)-2-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]ethanone
CID 140684958
N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate
CID 145150312
1-[2-(chloromethyl)-5-methylmorpholin-4-yl]-2-cyclobutylethanone
CID 103166687
1-(5-hydroxy-2,2-dimethylpiperidin-1-yl)-2-(oxan-4-yl)ethanone
CID 115276226

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone (CID 140684554) is 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone is CC(=O)N1C2CCCCC2N(C(=O)CC2CCOCC2)C[C@@H]1C.
What is the InChIKey of 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is CAUCJYUTGFYJEM-IGEOTXOUSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-13-12-19(18(22)11-15-7-9-23-10-8-15)16-5-3-4-6-17(16)20(13)14(2)21/h13,15-17H,3-12H2,1-2H3/t13-,16?,17?/m0/s1.
What are the key properties of 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone?
1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 322.45 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-acetyl-3-methyl-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 140684554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).