diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H25ClN2O4 — CID 1170171

IUPACdiethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2ccc(C)cc2nc1Cl
InChIInChI=1S/C23H25ClN2O4/c1-6-29-22(27)18-13(4)25-14(5)19(23(28)30-7-2)20(18)16-11-15-9-8-12(3)10-17(15)26-21(16)24/h8-11,20,25H,6-7H2,1-5H3
InChIKeyWGGCMWJVBQUSEE-UHFFFAOYSA-N
MW428.92 g/mol
LogP4.56
Rot. Bonds5

About diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1170171) has the molecular formula C23H25ClN2O4 and a molecular weight of 428.92 g/mol. Its IUPAC name is diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1170171
Molecular FormulaC23H25ClN2O4
Molecular Weight428.92 g/mol
Exact Mass428.15
IUPAC Namediethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2ccc(C)cc2nc1Cl
InChIInChI=1S/C23H25ClN2O4/c1-6-29-22(27)18-13(4)25-14(5)19(23(28)30-7-2)20(18)16-11-15-9-8-12(3)10-17(15)26-21(16)24/h8-11,20,25H,6-7H2,1-5H3
InChIKeyWGGCMWJVBQUSEE-UHFFFAOYSA-N
XLogP4.56
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl (4S)-6-amino-2-(chloromethyl)-4-(2-chloro-7-methylquinolin-3-yl)-5-cyano-4H-pyran-3-carboxylate
CID 1130170
ethyl 4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4293970
ethyl (4S)-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7720762
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
ethyl 2-chloro-7-methylquinoline-4-carboxylate
CID 143772126
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
(2-chloro-7-methylquinolin-3-yl)methyl 3,5-dichlorobenzoate
CID 2492029
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
ethyl 2,4-dichloro-6-methylquinoline-3-carboxylate
CID 21050828
diethyl 2,6-dimethyl-4-(6-methyl-2-pyridinyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 2729685
ethyl 4-[3-(2-chloro-6-methylquinolin-4-yl)oxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 102206053

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1170171) is diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2ccc(C)cc2nc1Cl.
What is the InChIKey of diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is WGGCMWJVBQUSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4/c1-6-29-22(27)18-13(4)25-14(5)19(23(28)30-7-2)20(18)16-11-15-9-8-12(3)10-17(15)26-21(16)24/h8-11,20,25H,6-7H2,1-5H3.
What are the key properties of diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 428.92 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-chloro-7-methylquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1170171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).