2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide

C24H26N4O5 — CID 2029706

IUPAC2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H26N4O5/c1-15-6-10-17(11-7-15)25-22(29)14-21-23(30)26-19-4-2-3-5-20(19)27(21)24(31)16-8-12-18(13-9-16)28(32)33/h6-13,19-21H,2-5,14H2,1H3,(H,25,29)(H,26,30)/t19-,20+,21+/m1/s1
InChIKeyPCEDGOIWZIUPDX-HKBOAZHASA-N
MW450.50 g/mol
LogP3.18
Rot. Bonds5

About 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide

2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide (PubChem CID 2029706) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
PubChem CID2029706
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC Name2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C24H26N4O5/c1-15-6-10-17(11-7-15)25-22(29)14-21-23(30)26-19-4-2-3-5-20(19)27(21)24(31)16-8-12-18(13-9-16)28(32)33/h6-13,19-21H,2-5,14H2,1H3,(H,25,29)(H,26,30)/t19-,20+,21+/m1/s1
InChIKeyPCEDGOIWZIUPDX-HKBOAZHASA-N
XLogP3.18
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
CID 41327047
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,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-nitrophenyl)acetamide
CID 124832615
2-[(2R,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 98216793
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
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
2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
CID 51707587
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
N-(4-methylphenyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylacetamide
CID 55363585
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
(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
dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124832626

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is PCEDGOIWZIUPDX-HKBOAZHASA-N. The full InChI is InChI=1S/C24H26N4O5/c1-15-6-10-17(11-7-15)25-22(29)14-21-23(30)26-19-4-2-3-5-20(19)27(21)24(31)16-8-12-18(13-9-16)28(32)33/h6-13,19-21H,2-5,14H2,1H3,(H,25,29)(H,26,30)/t19-,20+,21+/m1/s1.
What are the key properties of 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide?
2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 450.50 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,8aS)-1-(4-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 2029706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).