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

C24H26ClN3O3 — CID 41327047

IUPAC2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
SMILESCc1ccc(C(=O)N2[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C24H26ClN3O3/c1-15-6-8-16(9-7-15)24(31)28-20-5-3-2-4-19(20)27-23(30)21(28)14-22(29)26-18-12-10-17(25)11-13-18/h6-13,19-21H,2-5,14H2,1H3,(H,26,29)(H,27,30)/t19-,20+,21+/m1/s1
InChIKeyNECZLXZYJJPSMS-HKBOAZHASA-N
MW439.94 g/mol
LogP3.93
Rot. Bonds4

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

2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 41327047) has the molecular formula C24H26ClN3O3 and a molecular weight of 439.94 g/mol. Its IUPAC name is 2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
PubChem CID41327047
Molecular FormulaC24H26ClN3O3
Molecular Weight439.94 g/mol
Exact Mass439.17
IUPAC Name2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide
SMILESCc1ccc(C(=O)N2[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N[C@@H]3CCCC[C@@H]32)cc1
InChIInChI=1S/C24H26ClN3O3/c1-15-6-8-16(9-7-15)24(31)28-20-5-3-2-4-19(20)27-23(30)21(28)14-22(29)26-18-12-10-17(25)11-13-18/h6-13,19-21H,2-5,14H2,1H3,(H,26,29)(H,27,30)/t19-,20+,21+/m1/s1
InChIKeyNECZLXZYJJPSMS-HKBOAZHASA-N
XLogP3.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.94
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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,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
(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
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,4aS,8aS)-1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chlorophenyl)acetamide
CID 98338099
(2S,4aS,8aS)-2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(4-chlorophenyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 27105766
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,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
CID 51707587
(2R,4aR,8aR)-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-N-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 124832535
2-[(2R,4aR,8aR)-3-oxo-1-(thiophene-2-carbonyl)-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 124834122
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-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-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 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) is 2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide is Cc1ccc(C(=O)N2[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N[C@@H]3CCCC[C@@H]32)cc1.
What is the InChIKey of 2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is NECZLXZYJJPSMS-HKBOAZHASA-N. The full InChI is InChI=1S/C24H26ClN3O3/c1-15-6-8-16(9-7-15)24(31)28-20-5-3-2-4-19(20)27-23(30)21(28)14-22(29)26-18-12-10-17(25)11-13-18/h6-13,19-21H,2-5,14H2,1H3,(H,26,29)(H,27,30)/t19-,20+,21+/m1/s1.
What are the key properties of 2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide?
2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 439.94 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4aR,8aS)-1-(4-methylbenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 41327047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).