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

C23H30N4O7 — CID 124678212

IUPACdimethyl 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
SMILESCCNC(=O)N1[C@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N[C@H]2CCCC[C@@H]21
InChIInChI=1S/C23H30N4O7/c1-4-24-23(32)27-17-8-6-5-7-16(17)26-20(29)18(27)12-19(28)25-15-10-13(21(30)33-2)9-14(11-15)22(31)34-3/h9-11,16-18H,4-8,12H2,1-3H3,(H,24,32)(H,25,28)(H,26,29)/t16-,17-,18+/m0/s1
InChIKeyZPIUZRAREVCWNS-OKZBNKHCSA-N
MW474.51 g/mol
LogP1.43
Rot. Bonds6

About 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

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 (PubChem CID 124678212) has the molecular formula C23H30N4O7 and a molecular weight of 474.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID124678212
Molecular FormulaC23H30N4O7
Molecular Weight474.51 g/mol
Exact Mass474.21
IUPAC Namedimethyl 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
SMILESCCNC(=O)N1[C@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N[C@H]2CCCC[C@@H]21
InChIInChI=1S/C23H30N4O7/c1-4-24-23(32)27-17-8-6-5-7-16(17)26-20(29)18(27)12-19(28)25-15-10-13(21(30)33-2)9-14(11-15)22(31)34-3/h9-11,16-18H,4-8,12H2,1-3H3,(H,24,32)(H,25,28)(H,26,29)/t16-,17-,18+/m0/s1
InChIKeyZPIUZRAREVCWNS-OKZBNKHCSA-N
XLogP1.43
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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,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
N-(3,5-dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2,4,4a,5,6,7,8,8a-octahydroquinoxalin-2-yl]acetamide
CID 4890022
dimethyl 5-[(2-cyclohexylacetyl)amino]benzene-1,3-dicarboxylate
CID 46798654
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)-2-[2-(4-chloroanilino)-2-oxoethyl]-3-oxo-N-phenyl-2,4,4a,5,6,7,8,8a-octahydroquinoxaline-1-carboxamide
CID 98337621
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)N1[C@H](CC(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)C(=O)N[C@H]2CCCC[C@@H]21.
What is the InChIKey of 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?
The InChIKey is ZPIUZRAREVCWNS-OKZBNKHCSA-N. The full InChI is InChI=1S/C23H30N4O7/c1-4-24-23(32)27-17-8-6-5-7-16(17)26-20(29)18(27)12-19(28)25-15-10-13(21(30)33-2)9-14(11-15)22(31)34-3/h9-11,16-18H,4-8,12H2,1-3H3,(H,24,32)(H,25,28)(H,26,29)/t16-,17-,18+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 474.51 g/mol, XLogP of 1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124678212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).