1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate

C23H21N3O8 — CID 55459255

IUPAC1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O8/c1-33-20(28)14-10-15(12-16(11-14)26(31)32)21(29)34-13-19(27)25-18-7-3-2-6-17(18)24-22(30)23(25)8-4-5-9-23/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,24,30)
InChIKeySLYFYFSWYGXNNA-UHFFFAOYSA-N
MW467.43 g/mol
LogP2.84
Rot. Bonds5

About 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate

1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 55459255) has the molecular formula C23H21N3O8 and a molecular weight of 467.43 g/mol. Its IUPAC name is 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
PubChem CID55459255
Molecular FormulaC23H21N3O8
Molecular Weight467.43 g/mol
Exact Mass467.13
IUPAC Name1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)cc([N+](=O)[O-])c1
InChIInChI=1S/C23H21N3O8/c1-33-20(28)14-10-15(12-16(11-14)26(31)32)21(29)34-13-19(27)25-18-7-3-2-6-17(18)24-22(30)23(25)8-4-5-9-23/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,24,30)
InChIKeySLYFYFSWYGXNNA-UHFFFAOYSA-N
XLogP2.84
TPSA145.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate with MolForge

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Related Compounds

1-O-methyl 2-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] benzene-1,2-dicarboxylate
CID 56505639
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 3,4-dichlorobenzoate
CID 55458590
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 4-(diethylsulfamoyl)benzoate
CID 55458310
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 55459608
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 55458273
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 4-(prop-2-ynylsulfamoyl)benzoate
CID 55489864
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5,6-dichloropyridine-3-carboxylate
CID 46658405
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-methylthiophene-2-carboxylate
CID 55458377
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-sulfamoylthiophene-3-carboxylate
CID 55459441
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2,4-difluorobenzoate
CID 55459108
[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 2-bromo-4-fluorobenzoate
CID 46666621
1-O-methyl 3-O-(2-oxo-2-piperidin-1-ylethyl) 5-nitrobenzene-1,3-dicarboxylate
CID 2356135

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate (CID 55459255) is 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OCC(=O)N2c3ccccc3NC(=O)C23CCCC3)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is SLYFYFSWYGXNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O8/c1-33-20(28)14-10-15(12-16(11-14)26(31)32)21(29)34-13-19(27)25-18-7-3-2-6-17(18)24-22(30)23(25)8-4-5-9-23/h2-3,6-7,10-12H,4-5,8-9,13H2,1H3,(H,24,30).
What are the key properties of 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate?
1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 467.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-[2-oxo-2-(3-oxospiro[4H-quinoxaline-2,1'-cyclopentane]-1-yl)ethyl] 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 55459255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).