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

C29H28N2O6 — CID 11454836

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

3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 11454836) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is 3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
• PubChem CID: 11454836
• Molecular Formula: C29H28N2O6
• Molecular Weight: 500.55 g/mol
• Exact Mass: 500.19
• IUPAC Name: 3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)c1ccco1)C2
• InChI: InChI=1S/C29H28N2O6/c1-19-24(30-28(37-19)21-6-3-2-4-7-21)14-17-36-25-11-9-20(10-12-27(32)33)23-18-31(15-13-22(23)25)29(34)26-8-5-16-35-26/h2-9,11,16H,10,12-15,17-18H2,1H3,(H,32,33)
• InChIKey: ZBGVJOOCFGKNSJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 106.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.55
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 11454836) is 3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

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

The canonical SMILES for 3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)c1ccco1)C2.

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

The InChIKey is ZBGVJOOCFGKNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-19-24(30-28(37-19)21-6-3-2-4-7-21)14-17-36-25-11-9-20(10-12-27(32)33)23-18-31(15-13-22(23)25)29(34)26-8-5-16-35-26/h2-9,11,16H,10,12-15,17-18H2,1H3,(H,32,33).

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

3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 500.55 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(furan-2-carbonyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 11454836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).