2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide

C13H23N3O3 — CID 97183717

IUPAC2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C13H23N3O3/c1-19-7-6-14-12(17)8-11-13(18)16-10-5-3-2-4-9(10)15-11/h9-11,15H,2-8H2,1H3,(H,14,17)(H,16,18)/t9-,10-,11-/m0/s1
InChIKeyWUYOPHOHVBKNHH-DCAQKATOSA-N
MW269.34 g/mol
LogP-0.46
Rot. Bonds5

About 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide

2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 97183717) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
PubChem CID97183717
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Name2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C13H23N3O3/c1-19-7-6-14-12(17)8-11-13(18)16-10-5-3-2-4-9(10)15-11/h9-11,15H,2-8H2,1H3,(H,14,17)(H,16,18)/t9-,10-,11-/m0/s1
InChIKeyWUYOPHOHVBKNHH-DCAQKATOSA-N
XLogP-0.46
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide with MolForge

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Related Compounds

methyl 2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 7045789
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-cyclopropylacetamide
CID 98283702
ethyl 2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]acetate
CID 7298248
propan-2-yl 2-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl)acetate
CID 4690414
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 11883430
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-phenylacetamide
CID 1214361
N-(2-methoxyethyl)-2-(4-methyl-3-oxopiperazin-2-yl)acetamide
CID 110282494
2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 6546718
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 11883464
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methylphenyl)acetamide
CID 1214364
2-[(2S,4aR,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 7325356
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 6586982

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide (CID 97183717) is 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1N[C@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is WUYOPHOHVBKNHH-DCAQKATOSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-19-7-6-14-12(17)8-11-13(18)16-10-5-3-2-4-9(10)15-11/h9-11,15H,2-8H2,1H3,(H,14,17)(H,16,18)/t9-,10-,11-/m0/s1.
What are the key properties of 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide?
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 269.34 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-2-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 97183717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).