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

C24H26ClN3O4 — CID 98338099

IUPAC2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide
SMILESCOc1ccc(C(=O)N2[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C24H26ClN3O4/c1-32-18-11-9-15(10-12-18)24(31)28-20-8-3-2-7-19(20)27-23(30)21(28)14-22(29)26-17-6-4-5-16(25)13-17/h4-6,9-13,19-21H,2-3,7-8,14H2,1H3,(H,26,29)(H,27,30)/t19-,20-,21+/m0/s1
InChIKeyXZNBNNZMGAOAHN-PCCBWWKXSA-N
MW455.94 g/mol
LogP3.63
Rot. Bonds5

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

2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide (PubChem CID 98338099) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide
PubChem CID98338099
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Name2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide
SMILESCOc1ccc(C(=O)N2[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N[C@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C24H26ClN3O4/c1-32-18-11-9-15(10-12-18)24(31)28-20-8-3-2-7-19(20)27-23(30)21(28)14-22(29)26-17-6-4-5-16(25)13-17/h4-6,9-13,19-21H,2-3,7-8,14H2,1H3,(H,26,29)(H,27,30)/t19-,20-,21+/m0/s1
InChIKeyXZNBNNZMGAOAHN-PCCBWWKXSA-N
XLogP3.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.94
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide with MolForge

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Related Compounds

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,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,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
CID 41327047
(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 7368982
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-[(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-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
CID 51707587
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 17324628
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
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
(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-[(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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide?
The IUPAC name of 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) is 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide?
The canonical SMILES for 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide is COc1ccc(C(=O)N2[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N[C@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide?
The InChIKey is XZNBNNZMGAOAHN-PCCBWWKXSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-32-18-11-9-15(10-12-18)24(31)28-20-8-3-2-7-19(20)27-23(30)21(28)14-22(29)26-17-6-4-5-16(25)13-17/h4-6,9-13,19-21H,2-3,7-8,14H2,1H3,(H,26,29)(H,27,30)/t19-,20-,21+/m0/s1.
What are the key properties of 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide?
2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide has a molecular weight of 455.94 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide is sourced from PubChem (CID 98338099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).