ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

C31H33N3O4 — CID 42761163

IUPACethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCc3ccccn3)cc2)C(=O)CC1c1ccccc1C
InChIInChI=1S/C31H33N3O4/c1-4-38-31(37)29-22(3)34(28(35)19-27(29)26-11-6-5-9-21(26)2)20-23-12-14-24(15-13-23)30(36)33-18-16-25-10-7-8-17-32-25/h5-15,17,27H,4,16,18-20H2,1-3H3,(H,33,36)
InChIKeyCJXBFWFLTYHUEU-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.72
Rot. Bonds9

About ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate

ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 42761163) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID42761163
Molecular FormulaC31H33N3O4
Molecular Weight511.62 g/mol
Exact Mass511.25
IUPAC Nameethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCc3ccccn3)cc2)C(=O)CC1c1ccccc1C
InChIInChI=1S/C31H33N3O4/c1-4-38-31(37)29-22(3)34(28(35)19-27(29)26-11-6-5-9-21(26)2)20-23-12-14-24(15-13-23)30(36)33-18-16-25-10-7-8-17-32-25/h5-15,17,27H,4,16,18-20H2,1-3H3,(H,33,36)
InChIKeyCJXBFWFLTYHUEU-UHFFFAOYSA-N
XLogP4.72
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[[4-(3,3-diphenylpropylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3469835
ethyl 6-methyl-2-oxo-1-[[4-(2-phenylethylcarbamoyl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 42662669
ethyl 4-(2-fluorophenyl)-1-[(4-methoxycarbonylphenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854031
ethyl 4-(3,4-dichlorophenyl)-6-methyl-2-oxo-1-[[4-(propylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 3945642
ethyl 1-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761219
ethyl 4-(3-chlorophenyl)-1-[[4-(2-methoxyethylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761227
ethyl 4-(2-chlorophenyl)-1-[[3-(3-methoxypropylcarbamoyl)phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 3963991
ethyl 1-[[3-(4-benzylpiperazine-1-carbonyl)phenyl]methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 4317880
ethyl (4R)-1-[[4-[(4-fluorophenyl)methylcarbamoyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 92517492
ethyl 4-(4-chlorophenyl)-6-methyl-1-[[4-(2-morpholin-4-ylethylcarbamoyl)phenyl]methyl]-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761103
ethyl 4-(2-chlorophenyl)-6-methyl-2-oxo-1-[[3-(propan-2-ylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 42761203
ethyl 5-methyl-1-[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46429346

Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate (CID 42761163) is ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccc(C(=O)NCCc3ccccn3)cc2)C(=O)CC1c1ccccc1C.
What is the InChIKey of ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is CJXBFWFLTYHUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-4-38-31(37)29-22(3)34(28(35)19-27(29)26-11-6-5-9-21(26)2)20-23-12-14-24(15-13-23)30(36)33-18-16-25-10-7-8-17-32-25/h5-15,17,27H,4,16,18-20H2,1-3H3,(H,33,36).
What are the key properties of ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate?
ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 4.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-(2-methylphenyl)-2-oxo-1-[[4-(2-pyridin-2-ylethylcarbamoyl)phenyl]methyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42761163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).