1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)

C93H98N8O12 — CID 158772988

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone) (PubChem CID 158772988) has the molecular formula C93H98N8O12 and a molecular weight of 1519.85 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone).

Molecular Properties

• Compound Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)
• PubChem CID: 158772988
• Molecular Formula: C93H98N8O12
• Molecular Weight: 1519.85 g/mol
• Exact Mass: 1518.73
• IUPAC Name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)
• SMILES: CCc1ccc(-c2nc(COCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1.Cc1ccc(-c2nc(COCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1.Cc1ccc(-c2nc(COCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1.Cc1ccc(-c2nc(COCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1
• InChI: InChI=1S/C24H26N2O3.3C23H24N2O3/c1-3-18-8-10-20(11-9-18)24-25-22(17(2)29-24)15-28-16-23(27)26-13-12-19-6-4-5-7-21(19)14-26;3*1-16-7-9-19(10-8-16)23-24-21(17(2)28-23)14-27-15-22(26)25-12-11-18-5-3-4-6-20(18)13-25/h4-11H,3,12-16H2,1-2H3;3*3-10H,11-15H2,1-2H3
• InChIKey: IQCOEOWYHXAEJZ-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 222.28 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1519.85
LogP ≤ 5	16.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)?

The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone) (CID 158772988) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone).

What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)?

The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone) is CCc1ccc(-c2nc(COCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1.Cc1ccc(-c2nc(COCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1.Cc1ccc(-c2nc(COCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1.Cc1ccc(-c2nc(COCC(=O)N3CCc4ccccc4C3)c(C)o2)cc1.

What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)?

The InChIKey is IQCOEOWYHXAEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O3.3C23H24N2O3/c1-3-18-8-10-20(11-9-18)24-25-22(17(2)29-24)15-28-16-23(27)26-13-12-19-6-4-5-7-21(19)14-26;3*1-16-7-9-19(10-8-16)23-24-21(17(2)28-23)14-27-15-22(26)25-12-11-18-5-3-4-6-20(18)13-25/h4-11H,3,12-16H2,1-2H3;3*3-10H,11-15H2,1-2H3.

What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone)?

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone) has a molecular weight of 1519.85 g/mol, XLogP of 16.49, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]ethanone;tris(1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]ethanone) is sourced from PubChem (CID 158772988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).