2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

C26H28N2O4 — CID 42854375

IUPAC2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(C2CC(=O)N(Cc3cccc(C#N)c3)C(C)=C2C(=O)OCC(C)C)cc1
InChIInChI=1S/C26H28N2O4/c1-17(2)16-32-26(30)25-18(3)28(15-20-7-5-6-19(12-20)14-27)24(29)13-23(25)21-8-10-22(31-4)11-9-21/h5-12,17,23H,13,15-16H2,1-4H3
InChIKeyFXRYBIZUQIWHJA-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.56
Rot. Bonds7

About 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate

2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 42854375) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
PubChem CID42854375
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
SMILESCOc1ccc(C2CC(=O)N(Cc3cccc(C#N)c3)C(C)=C2C(=O)OCC(C)C)cc1
InChIInChI=1S/C26H28N2O4/c1-17(2)16-32-26(30)25-18(3)28(15-20-7-5-6-19(12-20)14-27)24(29)13-23(25)21-8-10-22(31-4)11-9-21/h5-12,17,23H,13,15-16H2,1-4H3
InChIKeyFXRYBIZUQIWHJA-UHFFFAOYSA-N
XLogP4.56
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 1-[(3,4-difluorophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854894
2-methylpropyl (4R)-1-[(3-chlorophenyl)methyl]-6-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
CID 93291411
benzyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854145
prop-2-enyl 1-[(3-cyanophenyl)methyl]-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854248
benzyl 1-[(4-methoxyphenyl)methyl]-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854146
2-methylpropyl 1-[(2,6-difluorophenyl)methyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854903
2-methylpropyl 1-[(3-fluorophenyl)methyl]-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854877
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(3,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854888
2-methylpropyl 1-[(3-chlorophenyl)methyl]-4-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42854923
ethyl 4-(4-fluorophenyl)-1-[[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 5206136
2-methylpropyl 1-[(2,4-difluorophenyl)methyl]-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049456
2-methylpropyl 4-(2-chlorophenyl)-1-[(3,4-difluorophenyl)methyl]-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 46049453

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 42854375) is 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is COc1ccc(C2CC(=O)N(Cc3cccc(C#N)c3)C(C)=C2C(=O)OCC(C)C)cc1.
What is the InChIKey of 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
The InChIKey is FXRYBIZUQIWHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-17(2)16-32-26(30)25-18(3)28(15-20-7-5-6-19(12-20)14-27)24(29)13-23(25)21-8-10-22(31-4)11-9-21/h5-12,17,23H,13,15-16H2,1-4H3.
What are the key properties of 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate?
2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[(3-cyanophenyl)methyl]-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 42854375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).