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

C26H31N3O4 — CID 4890022

IUPACN-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
SMILESCOc1ccc(C(=O)N2C(CC(=O)Nc3cc(C)cc(C)c3)C(=O)NC3CCCCC32)cc1
InChIInChI=1S/C26H31N3O4/c1-16-12-17(2)14-19(13-16)27-24(30)15-23-25(31)28-21-6-4-5-7-22(21)29(23)26(32)18-8-10-20(33-3)11-9-18/h8-14,21-23H,4-7,15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyRJUCJJZVFJESCM-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.59
Rot. Bonds5

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

N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide (PubChem CID 4890022) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
PubChem CID4890022
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC NameN-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
SMILESCOc1ccc(C(=O)N2C(CC(=O)Nc3cc(C)cc(C)c3)C(=O)NC3CCCCC32)cc1
InChIInChI=1S/C26H31N3O4/c1-16-12-17(2)14-19(13-16)27-24(30)15-23-25(31)28-21-6-4-5-7-22(21)29(23)26(32)18-8-10-20(33-3)11-9-18/h8-14,21-23H,4-7,15H2,1-3H3,(H,27,30)(H,28,31)
InChIKeyRJUCJJZVFJESCM-UHFFFAOYSA-N
XLogP3.59
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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
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-nitrobenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-methylphenyl)acetamide
CID 2029706
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
(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
dimethyl 5-[[2-[(2R,4aR,8aR)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124833319
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
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(2-methylpropanoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 26183339
dimethyl 5-[[2-[(2R,4aS,8aS)-1-(ethylcarbamoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetyl]amino]benzene-1,3-dicarboxylate
CID 124678212
(3R,4aS,8aR)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-(4-methoxybenzoyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124677582

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide?
The IUPAC name of N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide (CID 4890022) is N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide is COc1ccc(C(=O)N2C(CC(=O)Nc3cc(C)cc(C)c3)C(=O)NC3CCCCC32)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide?
The InChIKey is RJUCJJZVFJESCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-16-12-17(2)14-19(13-16)27-24(30)15-23-25(31)28-21-6-4-5-7-22(21)29(23)26(32)18-8-10-20(33-3)11-9-18/h8-14,21-23H,4-7,15H2,1-3H3,(H,27,30)(H,28,31).
What are the key properties of N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide?
N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide has a molecular weight of 449.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide is sourced from PubChem (CID 4890022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).