[(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate

C22H23N3O5 — CID 94070056

IUPAC[(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate
SMILESCOc1ccc(Nc2nc3ccccc3nc2C(=O)OC[C@@H]2CCCO2)c(OC)c1
InChIInChI=1S/C22H23N3O5/c1-27-14-9-10-18(19(12-14)28-2)25-21-20(22(26)30-13-15-6-5-11-29-15)23-16-7-3-4-8-17(16)24-21/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeySYCAGBHHUGESDW-HNNXBMFYSA-N
MW409.44 g/mol
LogP3.73
Rot. Bonds7

About [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate

[(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate (PubChem CID 94070056) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate
PubChem CID94070056
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name[(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate
SMILESCOc1ccc(Nc2nc3ccccc3nc2C(=O)OC[C@@H]2CCCO2)c(OC)c1
InChIInChI=1S/C22H23N3O5/c1-27-14-9-10-18(19(12-14)28-2)25-21-20(22(26)30-13-15-6-5-11-29-15)23-16-7-3-4-8-17(16)24-21/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,24,25)/t15-/m0/s1
InChIKeySYCAGBHHUGESDW-HNNXBMFYSA-N
XLogP3.73
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-oxolan-2-yl]methyl 3-(2,4-dimethylanilino)quinoxaline-2-carboxylate
CID 94070043
[(2R)-oxolan-2-yl]methyl 3-(2-ethoxyanilino)quinoxaline-2-carboxylate
CID 94090855
oxolan-2-ylmethyl 3-(3,4-dimethylanilino)quinoxaline-2-carboxylate
CID 50820793
[(2R)-oxolan-2-yl]methyl 3-(3-chloro-4-fluoroanilino)quinoxaline-2-carboxylate
CID 94070055
5-(2,4-dimethoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 109228852
[(2S)-oxolan-2-yl]methyl 2-amino-1-(4-methoxyphenyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2020304
[(2S)-oxolan-2-yl]methyl 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 39902956
2-(2,5-dimethoxyanilino)-N-(oxolan-2-ylmethyl)quinoline-4-carboxamide
CID 122175007
N-(1,3-benzothiazol-2-yl)-2-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78804293
oxolan-2-ylmethyl 3-ethoxy-4-methoxybenzoate
CID 86913835
[(2S)-oxolan-2-yl]methyl 2-amino-1-[(2-methoxyphenyl)methyl]pyrrolo[3,2-b]quinoxaline-3-carboxylate
CID 2032466
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate (CID 94070056) is [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate is COc1ccc(Nc2nc3ccccc3nc2C(=O)OC[C@@H]2CCCO2)c(OC)c1.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate?
The InChIKey is SYCAGBHHUGESDW-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-27-14-9-10-18(19(12-14)28-2)25-21-20(22(26)30-13-15-6-5-11-29-15)23-16-7-3-4-8-17(16)24-21/h3-4,7-10,12,15H,5-6,11,13H2,1-2H3,(H,24,25)/t15-/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate?
[(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl 3-(2,4-dimethoxyanilino)quinoxaline-2-carboxylate is sourced from PubChem (CID 94070056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).