5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole

C26H25N3O2 — CID 46829767

IUPAC5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole
SMILESCOCc1cc(-c2nc(-c3ccc4c(c3)CNCC4)no2)ccc1-c1ccccc1C
InChIInChI=1S/C26H25N3O2/c1-17-5-3-4-6-23(17)24-10-9-20(14-22(24)16-30-2)26-28-25(29-31-26)19-8-7-18-11-12-27-15-21(18)13-19/h3-10,13-14,27H,11-12,15-16H2,1-2H3
InChIKeyPHHFMCDOFPPCSB-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.17
Rot. Bonds5

About 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole

5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole (PubChem CID 46829767) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole
PubChem CID46829767
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole
SMILESCOCc1cc(-c2nc(-c3ccc4c(c3)CNCC4)no2)ccc1-c1ccccc1C
InChIInChI=1S/C26H25N3O2/c1-17-5-3-4-6-23(17)24-10-9-20(14-22(24)16-30-2)26-28-25(29-31-26)19-8-7-18-11-12-27-15-21(18)13-19/h3-10,13-14,27H,11-12,15-16H2,1-2H3
InChIKeyPHHFMCDOFPPCSB-UHFFFAOYSA-N
XLogP5.17
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole with MolForge

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Related Compounds

3-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 46829720
2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 46829766
2-Fluoro-4-[4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]benzoic acid
CID 137644547
3-[6-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 46829699
US9877957, Example 28
CID 118930535
5-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 155556536
3-[[3-Fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propanoic acid
CID 46940209
2-[[3-Fluoro-5-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940297
2-[[3-[5-[4-(3-Fluoro-2-methylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940299
2-[[2-Fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940388
2-[[3-Fluoro-5-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940390
2-[[2-Fluoro-4-[5-[4-(2-fluorophenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]acetic acid
CID 46940476

Frequently Asked Questions

What is the IUPAC name of 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole (CID 46829767) is 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole is COCc1cc(-c2nc(-c3ccc4c(c3)CNCC4)no2)ccc1-c1ccccc1C.
What is the InChIKey of 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole?
The InChIKey is PHHFMCDOFPPCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-17-5-3-4-6-23(17)24-10-9-20(14-22(24)16-30-2)26-28-25(29-31-26)19-8-7-18-11-12-27-15-21(18)13-19/h3-10,13-14,27H,11-12,15-16H2,1-2H3.
What are the key properties of 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole?
5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole has a molecular weight of 411.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 46829767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).