2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

C24H22N4O6 — CID 75527138

IUPAC2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1OC
InChIInChI=1S/C24H22N4O6/c1-30-18-7-5-15(10-20(18)31-2)12-25-22(29)13-28-9-3-4-17(28)24-26-23(27-34-24)16-6-8-19-21(11-16)33-14-32-19/h3-11H,12-14H2,1-2H3,(H,25,29)
InChIKeyPXMKXCBRKJMJLY-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.27
Rot. Bonds8

About 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide

2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (PubChem CID 75527138) has the molecular formula C24H22N4O6 and a molecular weight of 462.46 g/mol. Its IUPAC name is 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
PubChem CID75527138
Molecular FormulaC24H22N4O6
Molecular Weight462.46 g/mol
Exact Mass462.15
IUPAC Name2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1OC
InChIInChI=1S/C24H22N4O6/c1-30-18-7-5-15(10-20(18)31-2)12-25-22(29)13-28-9-3-4-17(28)24-26-23(27-34-24)16-6-8-19-21(11-16)33-14-32-19/h3-11H,12-14H2,1-2H3,(H,25,29)
InChIKeyPXMKXCBRKJMJLY-UHFFFAOYSA-N
XLogP3.27
TPSA109.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide (CID 75527138) is 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2cccc2-c2nc(-c3ccc4c(c3)OCO4)no2)cc1OC.
What is the InChIKey of 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
The InChIKey is PXMKXCBRKJMJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O6/c1-30-18-7-5-15(10-20(18)31-2)12-25-22(29)13-28-9-3-4-17(28)24-26-23(27-34-24)16-6-8-19-21(11-16)33-14-32-19/h3-11H,12-14H2,1-2H3,(H,25,29).
What are the key properties of 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide?
2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide has a molecular weight of 462.46 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrol-1-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide is sourced from PubChem (CID 75527138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).