pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone

C22H23N3O5 — CID 5133126

IUPACpyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
SMILESCOc1cc(-c2noc(-c3ccccc3C(=O)N3CCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5/c1-27-17-12-14(13-18(28-2)19(17)29-3)20-23-21(30-24-20)15-8-4-5-9-16(15)22(26)25-10-6-7-11-25/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKeyMXMKPXDAXGDDIM-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.67
Rot. Bonds6

About pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone

pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone (PubChem CID 5133126) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone.

Molecular Properties

Compound Namepyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
PubChem CID5133126
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namepyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
SMILESCOc1cc(-c2noc(-c3ccccc3C(=O)N3CCCC3)n2)cc(OC)c1OC
InChIInChI=1S/C22H23N3O5/c1-27-17-12-14(13-18(28-2)19(17)29-3)20-23-21(30-24-20)15-8-4-5-9-16(15)22(26)25-10-6-7-11-25/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3
InChIKeyMXMKPXDAXGDDIM-UHFFFAOYSA-N
XLogP3.67
TPSA86.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 1249644
[2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 4293558
N-propan-2-yl-2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 3159481
[2-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 3445328
N-(4-chlorophenyl)-2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 2013125
2-iodo-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]benzamide
CID 43903830
5-phenyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 4544688
[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 50764359
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
1-phenyl-N-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]cyclopentane-1-carboxamide
CID 30334358
1-piperidin-1-yl-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 3809016
[4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 42672046

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone?
The IUPAC name of pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone (CID 5133126) is pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone.
What is the SMILES notation for pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone?
The canonical SMILES for pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone is COc1cc(-c2noc(-c3ccccc3C(=O)N3CCCC3)n2)cc(OC)c1OC.
What is the InChIKey of pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone?
The InChIKey is MXMKPXDAXGDDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-27-17-12-14(13-18(28-2)19(17)29-3)20-23-21(30-24-20)15-8-4-5-9-16(15)22(26)25-10-6-7-11-25/h4-5,8-9,12-13H,6-7,10-11H2,1-3H3.
What are the key properties of pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone?
pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone has a molecular weight of 409.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidin-1-yl-[2-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone is sourced from PubChem (CID 5133126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).