[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate

C21H23N3O5 — CID 8784198

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCOc1cccc(CNC(=O)COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1
InChIInChI=1S/C21H23N3O5/c1-13-17(14(2)24-21(27)18(13)10-22)7-8-20(26)29-12-19(25)23-11-15-5-4-6-16(9-15)28-3/h4-6,9H,7-8,11-12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeySISIRJAVVABZCB-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.66
Rot. Bonds8

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

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (PubChem CID 8784198) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
PubChem CID8784198
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
SMILESCOc1cccc(CNC(=O)COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1
InChIInChI=1S/C21H23N3O5/c1-13-17(14(2)24-21(27)18(13)10-22)7-8-20(26)29-12-19(25)23-11-15-5-4-6-16(9-15)28-3/h4-6,9H,7-8,11-12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeySISIRJAVVABZCB-UHFFFAOYSA-N
XLogP1.66
TPSA121.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784099
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-[(3-methylphenyl)methyl]propanamide
CID 134003492
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 55385525
2-phenylethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 78808897
3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 7598664
[2-(4-fluorophenyl)-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784060
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2-cyanophenyl)sulfonylamino]acetate
CID 7653296
[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784389
2-(4-chlorophenoxy)ethyl 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784231
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650921
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate
CID 8784133
2-cyano-N-[(3-methoxyphenyl)methyl]acetamide
CID 55134556

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate (CID 8784198) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is COc1cccc(CNC(=O)COC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
The InChIKey is SISIRJAVVABZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13-17(14(2)24-21(27)18(13)10-22)7-8-20(26)29-12-19(25)23-11-15-5-4-6-16(9-15)28-3/h4-6,9H,7-8,11-12H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate has a molecular weight of 397.43 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(5-cyano-2,4-dimethyl-6-oxo-1H-pyridin-3-yl)propanoate is sourced from PubChem (CID 8784198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).