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

C21H27N3O3 — CID 51707587

IUPAC2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)C2CC2)c1
InChIInChI=1S/C21H27N3O3/c1-13-5-4-6-15(11-13)22-19(25)12-18-20(26)23-16-7-2-3-8-17(16)24(18)21(27)14-9-10-14/h4-6,11,14,16-18H,2-3,7-10,12H2,1H3,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1
InChIKeyFGNACIRHNOWPCC-FGTMMUONSA-N
MW369.47 g/mol
LogP2.37
Rot. Bonds4

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

2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide (PubChem CID 51707587) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
PubChem CID51707587
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)C2CC2)c1
InChIInChI=1S/C21H27N3O3/c1-13-5-4-6-15(11-13)22-19(25)12-18-20(26)23-16-7-2-3-8-17(16)24(18)21(27)14-9-10-14/h4-6,11,14,16-18H,2-3,7-10,12H2,1H3,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1
InChIKeyFGNACIRHNOWPCC-FGTMMUONSA-N
XLogP2.37
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
(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
(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
(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-[(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,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-[(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-[(1R)-3-cyclopentyl-2-oxo-1H-imidazo[1,2-a]benzimidazol-1-yl]-N-(3-methylphenyl)acetamide
CID 31056821
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 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) is 2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)C[C@@H]2C(=O)N[C@@H]3CCCC[C@@H]3N2C(=O)C2CC2)c1.
What is the InChIKey of 2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is FGNACIRHNOWPCC-FGTMMUONSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-13-5-4-6-15(11-13)22-19(25)12-18-20(26)23-16-7-2-3-8-17(16)24(18)21(27)14-9-10-14/h4-6,11,14,16-18H,2-3,7-10,12H2,1H3,(H,22,25)(H,23,26)/t16-,17+,18-/m1/s1.
What are the key properties of 2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide?
2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 369.47 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4aR,8aS)-1-(cyclopropanecarbonyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 51707587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).