ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate

C27H26N4O6 — CID 53091220

IUPACethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(OC)cc4)no3)c2=O)c1
InChIInChI=1S/C27H26N4O6/c1-5-36-27(34)19-7-6-8-20(14-19)28-22(32)15-31-17(3)13-16(2)23(26(31)33)25-29-24(30-37-25)18-9-11-21(35-4)12-10-18/h6-14H,5,15H2,1-4H3,(H,28,32)
InChIKeySHACOBXGVHRQIZ-UHFFFAOYSA-N
MW502.53 g/mol
LogP4.01
Rot. Bonds8

About ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate

ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate (PubChem CID 53091220) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate
PubChem CID53091220
Molecular FormulaC27H26N4O6
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Nameethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(OC)cc4)no3)c2=O)c1
InChIInChI=1S/C27H26N4O6/c1-5-36-27(34)19-7-6-8-20(14-19)28-22(32)15-31-17(3)13-16(2)23(26(31)33)25-29-24(30-37-25)18-9-11-21(35-4)12-10-18/h6-14H,5,15H2,1-4H3,(H,28,32)
InChIKeySHACOBXGVHRQIZ-UHFFFAOYSA-N
XLogP4.01
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]-N-(3-methylsulfanylphenyl)acetamide
CID 53091216
N-(3-acetylphenyl)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetamide
CID 53091181
N-(3,5-dimethoxyphenyl)-2-[4,6-dimethyl-2-oxo-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyridinyl]acetamide
CID 27371299
ethyl 4-[[2-[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate
CID 53091233
N-(3,4-difluorophenyl)-2-[4,6-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]acetamide
CID 53091170
2-[4,6-dimethyl-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]-N-(2-methylphenyl)acetamide
CID 53091158
ethyl 3-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]amino]benzoate
CID 20881472
methyl 3-[[2-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate
CID 27371335
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]-N-(2-ethylphenyl)acetamide
CID 45283593
N-(3-chloro-2-methylphenyl)-2-[4,6-dimethyl-2-oxo-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyridinyl]acetamide
CID 27371305
N-(4-chloro-2-fluorophenyl)-2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetamide
CID 52910812
ethyl 3-[[2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]benzoate
CID 40883741

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate (CID 53091220) is ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(-c3nc(-c4ccc(OC)cc4)no3)c2=O)c1.
What is the InChIKey of ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate?
The InChIKey is SHACOBXGVHRQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-5-36-27(34)19-7-6-8-20(14-19)28-22(32)15-31-17(3)13-16(2)23(26(31)33)25-29-24(30-37-25)18-9-11-21(35-4)12-10-18/h6-14H,5,15H2,1-4H3,(H,28,32).
What are the key properties of ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate?
ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate has a molecular weight of 502.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethyl-2-oxo-1-pyridinyl]acetyl]amino]benzoate is sourced from PubChem (CID 53091220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).