ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

C26H28Cl2N2O4 — CID 3945642

IUPACethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCCNC(=O)c1ccc(CN2C(=O)CC(c3ccc(Cl)c(Cl)c3)C(C(=O)OCC)=C2C)cc1
InChIInChI=1S/C26H28Cl2N2O4/c1-4-12-29-25(32)18-8-6-17(7-9-18)15-30-16(3)24(26(33)34-5-2)20(14-23(30)31)19-10-11-21(27)22(28)13-19/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H,29,32)
InChIKeyIGAGJYRSNZVWQC-UHFFFAOYSA-N
MW503.43 g/mol
LogP5.49
Rot. Bonds8

About ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 3945642) has the molecular formula C26H28Cl2N2O4 and a molecular weight of 503.43 g/mol. Its IUPAC name is ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID3945642
Molecular FormulaC26H28Cl2N2O4
Molecular Weight503.43 g/mol
Exact Mass502.14
IUPAC Nameethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCCNC(=O)c1ccc(CN2C(=O)CC(c3ccc(Cl)c(Cl)c3)C(C(=O)OCC)=C2C)cc1
InChIInChI=1S/C26H28Cl2N2O4/c1-4-12-29-25(32)18-8-6-17(7-9-18)15-30-16(3)24(26(33)34-5-2)20(14-23(30)31)19-10-11-21(27)22(28)13-19/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H,29,32)
InChIKeyIGAGJYRSNZVWQC-UHFFFAOYSA-N
XLogP5.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

ethyl (4R)-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 92517496
ethyl 4-(3-chlorophenyl)-1-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761227
ethyl 4-(3,4-dichlorophenyl)-1-[[4-(4-ethoxycarbonylpiperidine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3906382
ethyl 4-(4-chlorophenyl)-6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761103
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
4-[[4-(4-chlorophenyl)-5-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyridin-1-yl]methyl]benzoic acid
CID 42759741
ethyl 1-[[4-(benzhydrylcarbamoyl)phenyl]methyl]-4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4018215
ethyl 1-[2-(cyclopropylamino)-2-oxoethyl]-4-(3,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761302
ethyl 4-(3,4-dichlorophenyl)-1-[[3-(4-ethylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761123
ethyl 6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662681
ethyl (4R)-6-methyl-2-oxo-4-phenyl-1-[[5-(propylcarbamoyl)furan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 7440057

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 3945642) is ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is CCCNC(=O)c1ccc(CN2C(=O)CC(c3ccc(Cl)c(Cl)c3)C(C(=O)OCC)=C2C)cc1.
What is the InChIKey of ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is IGAGJYRSNZVWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4/c1-4-12-29-25(32)18-8-6-17(7-9-18)15-30-16(3)24(26(33)34-5-2)20(14-23(30)31)19-10-11-21(27)22(28)13-19/h6-11,13,20H,4-5,12,14-15H2,1-3H3,(H,29,32).
What are the key properties of ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 503.43 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3945642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).