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

C17H24N3O2+ — CID 7135812

IUPAC2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C17H23N3O2/c1-11-6-2-3-7-12(11)19-16(21)10-15-17(22)20-14-9-5-4-8-13(14)18-15/h2-3,6-7,13-15,18H,4-5,8-10H2,1H3,(H,19,21)(H,20,22)/p+1/t13-,14+,15-/m1/s1
InChIKeyWUQKUDDPOSWVHA-QLFBSQMISA-O
MW302.40 g/mol
LogP0.70
Rot. Bonds3

About 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

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 (PubChem CID 7135812) has the molecular formula C17H24N3O2+ and a molecular weight of 302.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-methylphenyl)acetamide
PubChem CID7135812
Molecular FormulaC17H24N3O2+
Molecular Weight302.40 g/mol
Exact Mass302.19
IUPAC Name2-[(2R,4aS,8aR)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-methylphenyl)acetamide
SMILESCc1ccccc1NC(=O)C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O
InChIInChI=1S/C17H23N3O2/c1-11-6-2-3-7-12(11)19-16(21)10-15-17(22)20-14-9-5-4-8-13(14)18-15/h2-3,6-7,13-15,18H,4-5,8-10H2,1H3,(H,19,21)(H,20,22)/p+1/t13-,14+,15-/m1/s1
InChIKeyWUQKUDDPOSWVHA-QLFBSQMISA-O
XLogP0.70
TPSA74.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S,4aS,8aS)-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-1-ium-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 6586981
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-[(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,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,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-(3,5-dichlorophenyl)acetamide
CID 11897621
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-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-(2-methylphenyl)acetamide
CID 171347082
2-(azetidin-3-yl)-N-(2-methylphenyl)acetamide
CID 64615932

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1NC(=O)C[C@H]1[NH2+][C@@H]2CCCC[C@@H]2NC1=O.
What is the InChIKey of 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?
The InChIKey is WUQKUDDPOSWVHA-QLFBSQMISA-O. The full InChI is InChI=1S/C17H23N3O2/c1-11-6-2-3-7-12(11)19-16(21)10-15-17(22)20-14-9-5-4-8-13(14)18-15/h2-3,6-7,13-15,18H,4-5,8-10H2,1H3,(H,19,21)(H,20,22)/p+1/t13-,14+,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 302.40 g/mol, XLogP of 0.70, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 7135812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).