1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

C23H25N3O5S — CID 34533074

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (PubChem CID 34533074) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 34533074
• Molecular Formula: C23H25N3O5S
• Molecular Weight: 455.54 g/mol
• Exact Mass: 455.15
• IUPAC Name: 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(COc3cccc(C)c3)o1)CC2
• InChI: InChI=1S/C23H25N3O5S/c1-15-5-4-6-18(9-15)30-13-21-24-25-23(31-21)32-14-22(27)26-8-7-16-10-19(28-2)20(29-3)11-17(16)12-26/h4-6,9-11H,7-8,12-14H2,1-3H3
• InChIKey: HWJGKSWRMSMZBB-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 86.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.54
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone (CID 34533074) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is COc1cc2c(cc1OC)CN(C(=O)CSc1nnc(COc3cccc(C)c3)o1)CC2.

What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is HWJGKSWRMSMZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-15-5-4-6-18(9-15)30-13-21-24-25-23(31-21)32-14-22(27)26-8-7-16-10-19(28-2)20(29-3)11-17(16)12-26/h4-6,9-11H,7-8,12-14H2,1-3H3.

What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone?

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 455.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 34533074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).