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

C31H32N2O4 — CID 3292185

IUPACethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2)C(=O)CC1c1ccccc1
InChIInChI=1S/C31H32N2O4/c1-5-37-31(36)29-22(4)33(28(34)18-27(29)24-11-7-6-8-12-24)19-23-10-9-13-25(17-23)30(35)32-26-15-14-20(2)21(3)16-26/h6-17,27H,5,18-19H2,1-4H3,(H,32,35)
InChIKeyALJBZXWYHPYWDO-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.91
Rot. Bonds7

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

ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate (PubChem CID 3292185) has the molecular formula C31H32N2O4 and a molecular weight of 496.61 g/mol. Its IUPAC name is ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
PubChem CID3292185
Molecular FormulaC31H32N2O4
Molecular Weight496.61 g/mol
Exact Mass496.24
IUPAC Nameethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2)C(=O)CC1c1ccccc1
InChIInChI=1S/C31H32N2O4/c1-5-37-31(36)29-22(4)33(28(34)18-27(29)24-11-7-6-8-12-24)19-23-10-9-13-25(17-23)30(35)32-26-15-14-20(2)21(3)16-26/h6-17,27H,5,18-19H2,1-4H3,(H,32,35)
InChIKeyALJBZXWYHPYWDO-UHFFFAOYSA-N
XLogP5.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate (CID 3292185) is ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2)C(=O)CC1c1ccccc1.
What is the InChIKey of ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
The InChIKey is ALJBZXWYHPYWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4/c1-5-37-31(36)29-22(4)33(28(34)18-27(29)24-11-7-6-8-12-24)19-23-10-9-13-25(17-23)30(35)32-26-15-14-20(2)21(3)16-26/h6-17,27H,5,18-19H2,1-4H3,(H,32,35).
What are the key properties of ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate?
ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate has a molecular weight of 496.61 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[3-[(3,4-dimethylphenyl)carbamoyl]phenyl]methyl]-6-methyl-2-oxo-4-phenyl-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 3292185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).