3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

C27H32N2O6S — CID 11352778

About 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid

3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 11352778) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
• PubChem CID: 11352778
• Molecular Formula: C27H32N2O6S
• Molecular Weight: 512.63 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
• SMILES: CCCS(=O)(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
• InChI: InChI=1S/C27H32N2O6S/c1-3-17-36(32,33)29-15-13-22-23(18-29)20(10-12-26(30)31)9-11-25(22)34-16-14-24-19(2)35-27(28-24)21-7-5-4-6-8-21/h4-9,11H,3,10,12-18H2,1-2H3,(H,30,31)
• InChIKey: BVLVJAUQOQBJMV-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 109.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.63
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

The IUPAC name of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 11352778) is 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

What is the SMILES notation for 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

The canonical SMILES for 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CCCS(=O)(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1.

What is the InChIKey of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

The InChIKey is BVLVJAUQOQBJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-3-17-36(32,33)29-15-13-22-23(18-29)20(10-12-26(30)31)9-11-25(22)34-16-14-24-19(2)35-27(28-24)21-7-5-4-6-8-21/h4-9,11H,3,10,12-18H2,1-2H3,(H,30,31).

What are the key properties of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 512.63 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 11352778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).