diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate

C22H24N2O5 — CID 139234985

IUPACdiethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C22H24N2O5/c1-5-28-21(26)17-12(3)23-13(4)18(22(27)29-6-2)19(17)15-11-14-9-7-8-10-16(14)24-20(15)25/h7-11,19,23H,5-6H2,1-4H3,(H,24,25)
InChIKeyXZAVJXDZFYSATP-UHFFFAOYSA-N
MW396.44 g/mol
LogP2.89
Rot. Bonds5

About diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 139234985) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID139234985
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Namediethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2ccccc2[nH]c1=O
InChIInChI=1S/C22H24N2O5/c1-5-28-21(26)17-12(3)23-13(4)18(22(27)29-6-2)19(17)15-11-14-9-7-8-10-16(14)24-20(15)25/h7-11,19,23H,5-6H2,1-4H3,(H,24,25)
InChIKeyXZAVJXDZFYSATP-UHFFFAOYSA-N
XLogP2.89
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 139234985) is diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2ccccc2[nH]c1=O.
What is the InChIKey of diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XZAVJXDZFYSATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-5-28-21(26)17-12(3)23-13(4)18(22(27)29-6-2)19(17)15-11-14-9-7-8-10-16(14)24-20(15)25/h7-11,19,23H,5-6H2,1-4H3,(H,24,25).
What are the key properties of diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 396.44 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-(2-oxo-1H-quinolin-3-yl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 139234985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).