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

C33H34N2O5 — CID 11455478

IUPAC3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCC(=O)c1ccc(N2CCc3c(OCCc4nc(-c5ccccc5)oc4C)ccc(CCC(=O)O)c3C2)cc1
InChIInChI=1S/C33H34N2O5/c1-3-30(36)24-9-13-26(14-10-24)35-19-17-27-28(21-35)23(12-16-32(37)38)11-15-31(27)39-20-18-29-22(2)40-33(34-29)25-7-5-4-6-8-25/h4-11,13-15H,3,12,16-21H2,1-2H3,(H,37,38)
InChIKeyLLQOYEACKAEQNE-UHFFFAOYSA-N
MW538.64 g/mol
LogP6.44
Rot. Bonds11

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

3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 11455478) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-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-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID11455478
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCC(=O)c1ccc(N2CCc3c(OCCc4nc(-c5ccccc5)oc4C)ccc(CCC(=O)O)c3C2)cc1
InChIInChI=1S/C33H34N2O5/c1-3-30(36)24-9-13-26(14-10-24)35-19-17-27-28(21-35)23(12-16-32(37)38)11-15-31(27)39-20-18-29-22(2)40-33(34-29)25-7-5-4-6-8-25/h4-11,13-15H,3,12,16-21H2,1-2H3,(H,37,38)
InChIKeyLLQOYEACKAEQNE-UHFFFAOYSA-N
XLogP6.44
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-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-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 11455478) is 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-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-(4-propanoylphenyl)-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-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CCC(=O)c1ccc(N2CCc3c(OCCc4nc(-c5ccccc5)oc4C)ccc(CCC(=O)O)c3C2)cc1.
What is the InChIKey of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is LLQOYEACKAEQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-3-30(36)24-9-13-26(14-10-24)35-19-17-27-28(21-35)23(12-16-32(37)38)11-15-31(27)39-20-18-29-22(2)40-33(34-29)25-7-5-4-6-8-25/h4-11,13-15H,3,12,16-21H2,1-2H3,(H,37,38).
What are the key properties of 3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
3-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 538.64 g/mol, XLogP of 6.44, 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-(4-propanoylphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 11455478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).