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

C18H26N3O4+ — CID 11883449

IUPAC2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)C[C@@H]2[NH2+][C@H]3CCCC[C@H]3NC2=O)cc(OC)c1
InChIInChI=1S/C18H25N3O4/c1-24-12-7-11(8-13(9-12)25-2)19-17(22)10-16-18(23)21-15-6-4-3-5-14(15)20-16/h7-9,14-16,20H,3-6,10H2,1-2H3,(H,19,22)(H,21,23)/p+1/t14-,15+,16-/m0/s1
InChIKeyMXWUEFNTFGGQRN-XHSDSOJGSA-O
MW348.42 g/mol
LogP0.41
Rot. Bonds5

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

2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 11883449) has the molecular formula C18H26N3O4+ and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID11883449
Molecular FormulaC18H26N3O4+
Molecular Weight348.42 g/mol
Exact Mass348.19
IUPAC Name2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)C[C@@H]2[NH2+][C@H]3CCCC[C@H]3NC2=O)cc(OC)c1
InChIInChI=1S/C18H25N3O4/c1-24-12-7-11(8-13(9-12)25-2)19-17(22)10-16-18(23)21-15-6-4-3-5-14(15)20-16/h7-9,14-16,20H,3-6,10H2,1-2H3,(H,19,22)(H,21,23)/p+1/t14-,15+,16-/m0/s1
InChIKeyMXWUEFNTFGGQRN-XHSDSOJGSA-O
XLogP0.41
TPSA93.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[(2R,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 11897623
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dichlorophenyl)acetamide
CID 11897621
2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-fluorophenyl)acetamide
CID 11860816
2-[(2S,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2208287
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 7210338
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 11890102
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-bromophenyl)acetamide
CID 7269007
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-phenoxyphenyl)acetamide
CID 11883468
2-[(2R,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(4-chlorophenyl)acetamide
CID 11892523
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,4-dichlorophenyl)acetamide
CID 11897614
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 7259252
2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-methylphenyl)acetamide
CID 7135812

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide (CID 11883449) is 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)C[C@@H]2[NH2+][C@H]3CCCC[C@H]3NC2=O)cc(OC)c1.
What is the InChIKey of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is MXWUEFNTFGGQRN-XHSDSOJGSA-O. The full InChI is InChI=1S/C18H25N3O4/c1-24-12-7-11(8-13(9-12)25-2)19-17(22)10-16-18(23)21-15-6-4-3-5-14(15)20-16/h7-9,14-16,20H,3-6,10H2,1-2H3,(H,19,22)(H,21,23)/p+1/t14-,15+,16-/m0/s1.
What are the key properties of 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 348.42 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 11883449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).