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

C28H32N2O6 — CID 11317867

IUPAC3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIInChI=1S/C28H32N2O6/c1-3-16-35-28(33)30-15-13-22-23(18-30)20(10-12-26(31)32)9-11-25(22)34-17-14-24-19(2)36-27(29-24)21-7-5-4-6-8-21/h4-9,11H,3,10,12-18H2,1-2H3,(H,31,32)
InChIKeyWVKGGZXCUUYLIT-UHFFFAOYSA-N
MW492.57 g/mol
LogP5.19
Rot. Bonds10

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

3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 11317867) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID11317867
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
InChIInChI=1S/C28H32N2O6/c1-3-16-35-28(33)30-15-13-22-23(18-30)20(10-12-26(31)32)9-11-25(22)34-17-14-24-19(2)36-27(29-24)21-7-5-4-6-8-21/h4-9,11H,3,10,12-18H2,1-2H3,(H,31,32)
InChIKeyWVKGGZXCUUYLIT-UHFFFAOYSA-N
XLogP5.19
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.57
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-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-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 11317867) is 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-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-propoxycarbonyl-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-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CCCOC(=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-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is WVKGGZXCUUYLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-3-16-35-28(33)30-15-13-22-23(18-30)20(10-12-26(31)32)9-11-25(22)34-17-14-24-19(2)36-27(29-24)21-7-5-4-6-8-21/h4-9,11H,3,10,12-18H2,1-2H3,(H,31,32).
What are the key properties of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 492.57 g/mol, XLogP of 5.19, 10 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-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 11317867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).