3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole

C23H27N3O4 — CID 127244661

IUPAC3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(CN2CCC(c3nc(-c4ccccc4C)no3)C2)c(OC)c1OC
InChIInChI=1S/C23H27N3O4/c1-15-7-5-6-8-18(15)22-24-23(30-25-22)17-11-12-26(14-17)13-16-9-10-19(27-2)21(29-4)20(16)28-3/h5-10,17H,11-14H2,1-4H3
InChIKeyWLVKFRFXPXQKQJ-UHFFFAOYSA-N
MW409.49 g/mol
LogP4.06
Rot. Bonds7

About 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole

3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole (PubChem CID 127244661) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
PubChem CID127244661
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
SMILESCOc1ccc(CN2CCC(c3nc(-c4ccccc4C)no3)C2)c(OC)c1OC
InChIInChI=1S/C23H27N3O4/c1-15-7-5-6-8-18(15)22-24-23(30-25-22)17-11-12-26(14-17)13-16-9-10-19(27-2)21(29-4)20(16)28-3/h5-10,17H,11-14H2,1-4H3
InChIKeyWLVKFRFXPXQKQJ-UHFFFAOYSA-N
XLogP4.06
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2-methylphenyl)-5-[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 110091590
3-pyridin-3-yl-5-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95849665
3-(2-methylphenyl)-5-[(3S)-1-(quinolin-8-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 95830078
3-(2-methylphenyl)-5-[1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 127244653
1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 38138271
5-[[(3S)-3-(2-chlorophenyl)pyrrolidin-1-yl]methyl]-3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazole
CID 28737717
3-tert-butyl-5-[(3R)-1-[(2,3-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 92552733
5-[(3R)-1-[(2-bromo-3,4-dimethoxyphenyl)methyl]piperidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 97009022
1-(3,4-dimethoxyphenyl)-4-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 16955931
1-[(2-methylphenyl)methyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 1126216
5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-ol
CID 74506554
[4-[(2,3,4-trimethoxyphenyl)methyl]morpholin-2-yl]methanamine
CID 114393343

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole (CID 127244661) is 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole is COc1ccc(CN2CCC(c3nc(-c4ccccc4C)no3)C2)c(OC)c1OC.
What is the InChIKey of 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
The InChIKey is WLVKFRFXPXQKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-15-7-5-6-8-18(15)22-24-23(30-25-22)17-11-12-26(14-17)13-16-9-10-19(27-2)21(29-4)20(16)28-3/h5-10,17H,11-14H2,1-4H3.
What are the key properties of 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole?
3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole has a molecular weight of 409.49 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-5-[1-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 127244661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).