dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C22H23N3O8 — CID 15111248

IUPACdimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C22H23N3O8/c1-6-33-22(28)19-18(24(29)13-9-7-8-10-14(13)25(19)30)17-15(20(26)31-4)11(2)23-12(3)16(17)21(27)32-5/h7-10,17,23H,6H2,1-5H3
InChIKeyBWVIXDDWVOHFAA-UHFFFAOYSA-N
MW457.44 g/mol
LogP1.66
Rot. Bonds5

About dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15111248) has the molecular formula C22H23N3O8 and a molecular weight of 457.44 g/mol. Its IUPAC name is dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15111248
Molecular FormulaC22H23N3O8
Molecular Weight457.44 g/mol
Exact Mass457.15
IUPAC Namedimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)n([O-])c2ccccc2[n+]1=O
InChIInChI=1S/C22H23N3O8/c1-6-33-22(28)19-18(24(29)13-9-7-8-10-14(13)25(19)30)17-15(20(26)31-4)11(2)23-12(3)16(17)21(27)32-5/h7-10,17,23H,6H2,1-5H3
InChIKeyBWVIXDDWVOHFAA-UHFFFAOYSA-N
XLogP1.66
TPSA141.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 15111248) is dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)c1c(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)n([O-])c2ccccc2[n+]1=O.
What is the InChIKey of dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BWVIXDDWVOHFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O8/c1-6-33-22(28)19-18(24(29)13-9-7-8-10-14(13)25(19)30)17-15(20(26)31-4)11(2)23-12(3)16(17)21(27)32-5/h7-10,17,23H,6H2,1-5H3.
What are the key properties of dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 457.44 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-ethoxycarbonyl-1-oxido-4-oxoquinoxalin-4-ium-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15111248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).