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

C35H38N2O6 — CID 11204036

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

3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 11204036) has the molecular formula C35H38N2O6 and a molecular weight of 582.70 g/mol. Its IUPAC name is 3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
• PubChem CID: 11204036
• Molecular Formula: C35H38N2O6
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.27
• IUPAC Name: 3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
• SMILES: Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C35H38N2O6/c1-23-30(36-33(42-23)27-12-10-25(11-13-27)24-8-6-5-7-9-24)19-21-41-31-16-14-26(15-17-32(38)39)29-22-37(20-18-28(29)31)34(40)43-35(2,3)4/h5-14,16H,15,17-22H2,1-4H3,(H,38,39)
• InChIKey: BPWBCRPPQCJFAK-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	7.25
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-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?

The IUPAC name of 3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 11204036) is 3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

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

The canonical SMILES for 3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OC(C)(C)C)C2.

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

The InChIKey is BPWBCRPPQCJFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6/c1-23-30(36-33(42-23)27-12-10-25(11-13-27)24-8-6-5-7-9-24)19-21-41-31-16-14-26(15-17-32(38)39)29-22-37(20-18-28(29)31)34(40)43-35(2,3)4/h5-14,16H,15,17-22H2,1-4H3,(H,38,39).

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

3-[5-[2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 582.70 g/mol, XLogP of 7.25, 9 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-(4-phenylphenyl)-1,3-oxazol-4-yl]ethoxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 11204036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).