(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

C20H28N4O4 — CID 7368982

IUPAC(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESCCNC(=O)N1[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H28N4O4/c1-3-21-20(27)24-16-10-5-4-9-15(16)23-19(26)17(24)12-18(25)22-13-7-6-8-14(11-13)28-2/h6-8,11,15-17H,3-5,9-10,12H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1
InChIKeyHYXVAKFIZAAKMH-IXDOHACOSA-N
MW388.47 g/mol
LogP1.86
Rot. Bonds5

About (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide

(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide (PubChem CID 7368982) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
PubChem CID7368982
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
SMILESCCNC(=O)N1[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C20H28N4O4/c1-3-21-20(27)24-16-10-5-4-9-15(16)23-19(26)17(24)12-18(25)22-13-7-6-8-14(11-13)28-2/h6-8,11,15-17H,3-5,9-10,12H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1
InChIKeyHYXVAKFIZAAKMH-IXDOHACOSA-N
XLogP1.86
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide with MolForge

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Related Compounds

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
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,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,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
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-[(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-[(2S,4aS,8aR)-3-oxo-1-propanoyl-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]-N-(4-fluorophenyl)acetamide
CID 11898654
N-ethyl-2-[[2-(3-methoxyanilino)-2-oxoethyl]amino]acetamide
CID 43401692
2-(2,5-dioxoimidazolidin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 47150004
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 (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The IUPAC name of (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) is (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide.
What is the SMILES notation for (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The canonical SMILES for (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is CCNC(=O)N1[C@H](CC(=O)Nc2cccc(OC)c2)C(=O)N[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
The InChIKey is HYXVAKFIZAAKMH-IXDOHACOSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-3-21-20(27)24-16-10-5-4-9-15(16)23-19(26)17(24)12-18(25)22-13-7-6-8-14(11-13)28-2/h6-8,11,15-17H,3-5,9-10,12H2,1-2H3,(H,21,27)(H,22,25)(H,23,26)/t15-,16+,17-/m1/s1.
What are the key properties of (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide?
(2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide has a molecular weight of 388.47 g/mol, XLogP of 1.86, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-N-ethyl-2-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide is sourced from PubChem (CID 7368982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).