[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C26H25N3O5 — CID 55385450

IUPAC[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCOc1cccc(NC(=O)C(OC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c2ccccc2)c1
InChIInChI=1S/C26H25N3O5/c1-16-21(17(2)28-25(31)22(16)15-27)12-13-23(30)34-24(18-8-5-4-6-9-18)26(32)29-19-10-7-11-20(14-19)33-3/h4-11,14,24H,12-13H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyHXQKTDVADBEXGT-UHFFFAOYSA-N
MW459.50 g/mol
LogP3.73
Rot. Bonds8

About [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 55385450) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID55385450
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCOc1cccc(NC(=O)C(OC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c2ccccc2)c1
InChIInChI=1S/C26H25N3O5/c1-16-21(17(2)28-25(31)22(16)15-27)12-13-23(30)34-24(18-8-5-4-6-9-18)26(32)29-19-10-7-11-20(14-19)33-3/h4-11,14,24H,12-13H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyHXQKTDVADBEXGT-UHFFFAOYSA-N
XLogP3.73
TPSA121.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 7598664
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784198
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(furan-2-yl)propanoate
CID 55323062
N-(2-chloro-4-methoxyphenyl)-3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanamide
CID 86857878
(2-chlorophenyl) 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808908
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenoxy)acetate
CID 2590287
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2,5-dimethylphenyl)sulfanylacetate
CID 18225273
2-phenylethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808897
[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-methoxyphenoxy)acetate
CID 8912825
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)acetate
CID 8661214
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55427571
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784405

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 55385450) is [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is COc1cccc(NC(=O)C(OC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c2ccccc2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is HXQKTDVADBEXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-16-21(17(2)28-25(31)22(16)15-27)12-13-23(30)34-24(18-8-5-4-6-9-18)26(32)29-19-10-7-11-20(14-19)33-3/h4-11,14,24H,12-13H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 459.50 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 55385450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).