2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide

C24H26N4O6 — CID 124832615

IUPAC2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccccc1C(=O)N1[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N[C@@H]2CCCC[C@H]21
InChIInChI=1S/C24H26N4O6/c1-34-21-12-5-2-9-17(21)24(31)27-19-11-4-3-10-18(19)26-23(30)20(27)14-22(29)25-15-7-6-8-16(13-15)28(32)33/h2,5-9,12-13,18-20H,3-4,10-11,14H2,1H3,(H,25,29)(H,26,30)/t18-,19-,20-/m1/s1
InChIKeyGUPAPCHIOGZSRE-VAMGGRTRSA-N
MW466.49 g/mol
LogP2.88
Rot. Bonds6

About 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide

2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 124832615) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide
PubChem CID124832615
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide
SMILESCOc1ccccc1C(=O)N1[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N[C@@H]2CCCC[C@H]21
InChIInChI=1S/C24H26N4O6/c1-34-21-12-5-2-9-17(21)24(31)27-19-11-4-3-10-18(19)26-23(30)20(27)14-22(29)25-15-7-6-8-16(13-15)28(32)33/h2,5-9,12-13,18-20H,3-4,10-11,14H2,1H3,(H,25,29)(H,26,30)/t18-,19-,20-/m1/s1
InChIKeyGUPAPCHIOGZSRE-VAMGGRTRSA-N
XLogP2.88
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2S,4aS,8aS)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 6579601
2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 2029706
2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide
CID 98338099
methyl 2-[(2R,4aS,8aR)-1-[(3-methoxyphenyl)carbamothioyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetate
CID 6559547
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
CID 4890022
2-[(2R)-1-acetyl-3-oxo-2,4-dihydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide
CID 1288963
(2R,4aR,8aS)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 98337621
2-[1-[(2-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(3-nitrophenyl)acetamide
CID 26816808
N-(2-fluoro-5-nitrophenyl)-1-(2-methoxybenzoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
CID 60528339
2-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 11898654
N-(3-nitrophenyl)-2-piperidin-4-ylacetamide
CID 119670753

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide (CID 124832615) is 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide is COc1ccccc1C(=O)N1[C@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)C(=O)N[C@@H]2CCCC[C@H]21.
What is the InChIKey of 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is GUPAPCHIOGZSRE-VAMGGRTRSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-34-21-12-5-2-9-17(21)24(31)27-19-11-4-3-10-18(19)26-23(30)20(27)14-22(29)25-15-7-6-8-16(13-15)28(32)33/h2,5-9,12-13,18-20H,3-4,10-11,14H2,1H3,(H,25,29)(H,26,30)/t18-,19-,20-/m1/s1.
What are the key properties of 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide?
2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 466.49 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 124832615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).