methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate

C22H24N4O6 — CID 55501269

IUPACmethyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCc1nc(-c2ccncc2)no1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24N4O6/c1-29-17-5-4-15(12-18(17)30-2)16(13-21(28)31-3)24-19(27)6-7-20-25-22(26-32-20)14-8-10-23-11-9-14/h4-5,8-12,16H,6-7,13H2,1-3H3,(H,24,27)
InChIKeyIOFLYOOTMONNKC-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.50
Rot. Bonds10

About methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate

methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate (PubChem CID 55501269) has the molecular formula C22H24N4O6 and a molecular weight of 440.46 g/mol. Its IUPAC name is methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate
PubChem CID55501269
Molecular FormulaC22H24N4O6
Molecular Weight440.46 g/mol
Exact Mass440.17
IUPAC Namemethyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate
SMILESCOC(=O)CC(NC(=O)CCc1nc(-c2ccncc2)no1)c1ccc(OC)c(OC)c1
InChIInChI=1S/C22H24N4O6/c1-29-17-5-4-15(12-18(17)30-2)16(13-21(28)31-3)24-19(27)6-7-20-25-22(26-32-20)14-8-10-23-11-9-14/h4-5,8-12,16H,6-7,13H2,1-3H3,(H,24,27)
InChIKeyIOFLYOOTMONNKC-UHFFFAOYSA-N
XLogP2.50
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55651467
N-[1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]ethyl]-3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55806841
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 55491755
N-(3-methylbutan-2-yl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 43042868
(2R)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoic acid
CID 119369964
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 46485160
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 110204727
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 46442154
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100760240
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]propanamide
CID 55748131
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-6-methylheptan-2-yl]propanamide
CID 25494124
methyl 3-(4-aminopentanoylamino)-3-(3,4-dimethoxyphenyl)propanoate
CID 120559435

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate?
The IUPAC name of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate (CID 55501269) is methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate.
What is the SMILES notation for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate?
The canonical SMILES for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate is COC(=O)CC(NC(=O)CCc1nc(-c2ccncc2)no1)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate?
The InChIKey is IOFLYOOTMONNKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6/c1-29-17-5-4-15(12-18(17)30-2)16(13-21(28)31-3)24-19(27)6-7-20-25-22(26-32-20)14-8-10-23-11-9-14/h4-5,8-12,16H,6-7,13H2,1-3H3,(H,24,27).
What are the key properties of methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate?
methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate has a molecular weight of 440.46 g/mol, XLogP of 2.50, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,4-dimethoxyphenyl)-3-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanoylamino]propanoate is sourced from PubChem (CID 55501269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).