2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole

C54H52N6O6 — CID 67434391

About 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole

2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole (PubChem CID 67434391) has the molecular formula C54H52N6O6 and a molecular weight of 881.05 g/mol. Its IUPAC name is 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole
• PubChem CID: 67434391
• Molecular Formula: C54H52N6O6
• Molecular Weight: 881.05 g/mol
• Exact Mass: 880.39
• IUPAC Name: 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole
• SMILES: COCc1cc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3ccc4c(c3)CNCC4)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C28H27N3O4.C26H25N3O2/c1-18-5-3-4-6-24(18)25-10-9-21(14-23(25)17-34-2)28-29-27(30-35-28)20-8-7-19-11-12-31(16-26(32)33)15-22(19)13-20;1-17-5-3-4-6-23(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/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,32,33);3-10,13-14,27H,11-12,15-16H2,1-2H3
• InChIKey: RAKRUIXFBUUEOC-UHFFFAOYSA-N
• XLogP: 10.14
• TPSA: 148.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.05
LogP ≤ 5	10.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole?

The IUPAC name of 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole (CID 67434391) is 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;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 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole?

The canonical SMILES for 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole is COCc1cc(-c2nc(-c3ccc4c(c3)CN(CC(=O)O)CC4)no2)ccc1-c1ccccc1C.COCc1cc(-c2nc(-c3ccc4c(c3)CNCC4)no2)ccc1-c1ccccc1C.

What is the InChIKey of 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole?

The InChIKey is RAKRUIXFBUUEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4.C26H25N3O2/c1-18-5-3-4-6-24(18)25-10-9-21(14-23(25)17-34-2)28-29-27(30-35-28)20-8-7-19-11-12-31(16-26(32)33)15-22(19)13-20;1-17-5-3-4-6-23(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/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,32,33);3-10,13-14,27H,11-12,15-16H2,1-2H3.

What are the key properties of 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole?

2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole has a molecular weight of 881.05 g/mol, XLogP of 10.14, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid;5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 67434391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).