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

C22H25N3O5 — CID 74506554

IUPAC5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CC(O)CC2c2nc(-c3ccccc3)no2)c(OC)c1OC
InChIInChI=1S/C22H25N3O5/c1-27-18-10-9-15(19(28-2)20(18)29-3)12-25-13-16(26)11-17(25)22-23-21(24-30-22)14-7-5-4-6-8-14/h4-10,16-17,26H,11-13H2,1-3H3
InChIKeyCPXJOHGYUNFQSV-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.07
Rot. Bonds7

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

5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol (PubChem CID 74506554) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
PubChem CID74506554
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
SMILESCOc1ccc(CN2CC(O)CC2c2nc(-c3ccccc3)no2)c(OC)c1OC
InChIInChI=1S/C22H25N3O5/c1-27-18-10-9-15(19(28-2)20(18)29-3)12-25-13-16(26)11-17(25)22-23-21(24-30-22)14-7-5-4-6-8-14/h4-10,16-17,26H,11-13H2,1-3H3
InChIKeyCPXJOHGYUNFQSV-UHFFFAOYSA-N
XLogP3.07
TPSA90.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 26744475
(3R,5S)-5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1-[(4-methoxynaphthalen-1-yl)methyl]pyrrolidin-3-ol
CID 26744429
(3R,5S)-1-[(4-fluorophenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743556
(3R,5S)-5-[3-[(4-methylphenyl)sulfonylmethyl]-1,2,4-oxadiazol-5-yl]-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 26744040
1-[(2-hydroxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506843
(3R,5S)-1-(cyclopropylmethyl)-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 26743592
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[(4-methylphenyl)methyl]pyrrolidin-3-ol
CID 26744170
1-[(4-methylsulfonylphenyl)methyl]-5-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506570
1-benzyl-5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
CID 74507208
1-[(4-methoxyphenyl)methyl]-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol
CID 74506824
4-[[4-hydroxy-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzoic acid
CID 74507350
(3R,5S)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 26744162

Frequently Asked Questions

What is the IUPAC name of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The IUPAC name of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol (CID 74506554) is 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol.
What is the SMILES notation for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The canonical SMILES for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol is COc1ccc(CN2CC(O)CC2c2nc(-c3ccccc3)no2)c(OC)c1OC.
What is the InChIKey of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
The InChIKey is CPXJOHGYUNFQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-27-18-10-9-15(19(28-2)20(18)29-3)12-25-13-16(26)11-17(25)22-23-21(24-30-22)14-7-5-4-6-8-14/h4-10,16-17,26H,11-13H2,1-3H3.
What are the key properties of 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol?
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol has a molecular weight of 411.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 74506554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).