1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one

C31H34N4O5 — CID 162258771

About 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one

1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one (PubChem CID 162258771) has the molecular formula C31H34N4O5 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
• PubChem CID: 162258771
• Molecular Formula: C31H34N4O5
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.25
• IUPAC Name: 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one
• SMILES: COc1cncc(CCOc2cc3c(cc2OC)CCN(C(=O)CCc2cocn2)C3c2ccc(C)cc2C)n1
• InChI: InChI=1S/C31H34N4O5/c1-20-5-7-25(21(2)13-20)31-26-15-28(40-12-10-23-16-32-17-29(34-23)38-4)27(37-3)14-22(26)9-11-35(31)30(36)8-6-24-18-39-19-33-24/h5,7,13-19,31H,6,8-12H2,1-4H3
• InChIKey: FHXDBIDYQBQILR-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 99.81 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The IUPAC name of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one (CID 162258771) is 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one.

What is the SMILES notation for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The canonical SMILES for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one is COc1cncc(CCOc2cc3c(cc2OC)CCN(C(=O)CCc2cocn2)C3c2ccc(C)cc2C)n1.

What is the InChIKey of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

The InChIKey is FHXDBIDYQBQILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O5/c1-20-5-7-25(21(2)13-20)31-26-15-28(40-12-10-23-16-32-17-29(34-23)38-4)27(37-3)14-22(26)9-11-35(31)30(36)8-6-24-18-39-19-33-24/h5,7,13-19,31H,6,8-12H2,1-4H3.

What are the key properties of 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one?

1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one has a molecular weight of 542.64 g/mol, XLogP of 4.83, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dimethylphenyl)-6-methoxy-7-[2-(6-methoxypyrazin-2-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-3-(1,3-oxazol-4-yl)propan-1-one is sourced from PubChem (CID 162258771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).