1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

C20H30N4O5 — CID 118320856

IUPAC1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C3CNN(CCO)C3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H30N4O5/c1-13(2)29-19(26)23-11-14(3)24(20(27)28-4)17-6-5-15(9-18(17)23)16-10-21-22(12-16)7-8-25/h5-6,9,13-14,16,21,25H,7-8,10-12H2,1-4H3/t14-,16?/m0/s1
InChIKeyMRWHGIJTIUWTEM-LBAUFKAWSA-N
MW406.48 g/mol
LogP1.91
Rot. Bonds4

About 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate

1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (PubChem CID 118320856) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
PubChem CID118320856
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Name1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
SMILESCOC(=O)N1c2ccc(C3CNN(CCO)C3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C20H30N4O5/c1-13(2)29-19(26)23-11-14(3)24(20(27)28-4)17-6-5-15(9-18(17)23)16-10-21-22(12-16)7-8-25/h5-6,9,13-14,16,21,25H,7-8,10-12H2,1-4H3/t14-,16?/m0/s1
InChIKeyMRWHGIJTIUWTEM-LBAUFKAWSA-N
XLogP1.91
TPSA94.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(pyridin-4-ylmethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 122526243
4-O-(4-fluorophenyl) 1-O-methyl (2S)-6-[1-(2-cyanoethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 122526237
1-O-methyl 4-O-propan-2-yl 2-methyl-6-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123929344
1-O-methyl 4-O-propan-2-yl 6-bromo-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 123540281
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-(oxetan-3-ylmethyl)-5-propylpyrazolidin-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146341169
piperidin-2-yl (3S)-4-acetyl-3-methyl-7-[1-(2-methylsulfonylethyl)pyrazolidin-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 139393781
propan-2-yl 4-acetyl-3-methyl-7-[5-methylidene-1-[(2-methylpyrazolidin-3-yl)methyl]pyrrolidin-3-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 123560770
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-amino-3-(tert-butylamino)propan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118320934
propan-2-yl (3S)-4-acetyl-3-methyl-7-(5-methylidene-1-phenylpyrrolidin-3-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 146340968
propan-2-yl (3S)-4-(cyclopropanecarbonyl)-3-methyl-7-(1-methyltriazolidin-4-yl)-2,3-dihydroquinoxaline-1-carboxylate
CID 139393696
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-cyanoethylamino)pentan-2-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 146340678
1-O-methyl 4-O-propan-2-yl (2S)-2-methyl-6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]-2,3-dihydroquinoxaline-1,4-dicarboxylate
CID 118317899

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate (CID 118320856) is 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is COC(=O)N1c2ccc(C3CNN(CCO)C3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
The InChIKey is MRWHGIJTIUWTEM-LBAUFKAWSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-13(2)29-19(26)23-11-14(3)24(20(27)28-4)17-6-5-15(9-18(17)23)16-10-21-22(12-16)7-8-25/h5-6,9,13-14,16,21,25H,7-8,10-12H2,1-4H3/t14-,16?/m0/s1.
What are the key properties of 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate?
1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-propan-2-yl (2S)-6-[1-(2-hydroxyethyl)pyrazolidin-4-yl]-2-methyl-2,3-dihydroquinoxaline-1,4-dicarboxylate is sourced from PubChem (CID 118320856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).