5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

C23H23N3O5 — CID 164617084

IUPAC5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(COc3cc(C)nc4cccc(C)c34)n2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O5/c1-13-7-6-8-16-21(13)17(9-14(2)24-16)30-12-20-25-23(26-31-20)15-10-18(27-3)22(29-5)19(11-15)28-4/h6-11H,12H2,1-5H3
InChIKeyNAPXQVUQYOKUGS-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.51
Rot. Bonds7

About 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole

5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (PubChem CID 164617084) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
PubChem CID164617084
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
SMILESCOc1cc(-c2noc(COc3cc(C)nc4cccc(C)c34)n2)cc(OC)c1OC
InChIInChI=1S/C23H23N3O5/c1-13-7-6-8-16-21(13)17(9-14(2)24-16)30-12-20-25-23(26-31-20)15-10-18(27-3)22(29-5)19(11-15)28-4/h6-11H,12H2,1-5H3
InChIKeyNAPXQVUQYOKUGS-UHFFFAOYSA-N
XLogP4.51
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole (CID 164617084) is 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is COc1cc(-c2noc(COc3cc(C)nc4cccc(C)c34)n2)cc(OC)c1OC.
What is the InChIKey of 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
The InChIKey is NAPXQVUQYOKUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-13-7-6-8-16-21(13)17(9-14(2)24-16)30-12-20-25-23(26-31-20)15-10-18(27-3)22(29-5)19(11-15)28-4/h6-11H,12H2,1-5H3.
What are the key properties of 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole?
5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole has a molecular weight of 421.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylquinolin-4-yl)oxymethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 164617084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).