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

C32H34N2O4S — CID 59786071

IUPAC3-[2-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCSc1ccc(N2CCc3c(OCCc4nc(-c5ccccc5)oc4C)ccc(CCC(=O)O)c3C2)cc1
InChIInChI=1S/C32H34N2O4S/c1-3-39-26-13-11-25(12-14-26)34-19-17-27-28(21-34)23(10-16-31(35)36)9-15-30(27)37-20-18-29-22(2)38-32(33-29)24-7-5-4-6-8-24/h4-9,11-15H,3,10,16-21H2,1-2H3,(H,35,36)
InChIKeySYPWMUWAWIGCRR-UHFFFAOYSA-N
MW542.70 g/mol
LogP6.96
Rot. Bonds11

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

3-[2-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 59786071) has the molecular formula C32H34N2O4S and a molecular weight of 542.70 g/mol. Its IUPAC name is 3-[2-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID59786071
Molecular FormulaC32H34N2O4S
Molecular Weight542.70 g/mol
Exact Mass542.22
IUPAC Name3-[2-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCSc1ccc(N2CCc3c(OCCc4nc(-c5ccccc5)oc4C)ccc(CCC(=O)O)c3C2)cc1
InChIInChI=1S/C32H34N2O4S/c1-3-39-26-13-11-25(12-14-26)34-19-17-27-28(21-34)23(10-16-31(35)36)9-15-30(27)37-20-18-29-22(2)38-32(33-29)24-7-5-4-6-8-24/h4-9,11-15H,3,10,16-21H2,1-2H3,(H,35,36)
InChIKeySYPWMUWAWIGCRR-UHFFFAOYSA-N
XLogP6.96
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.70
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-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

Related Compounds

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
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
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
3-[2-hexoxycarbonyl-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 59786026
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
3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-phenylmethoxycarbonyl-1,3-dihydroisoindol-4-yl]propanoic acid
CID 11353006
3-[5-[2-[2-[(E)-but-2-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
CID 143054879
3-[2-methyl-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979220
2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2,3-dihydro-1H-inden-4-yl]propanoic acid
CID 18003605
2-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydronaphthalen-1-yl]acetic acid
CID 10110882
3-[3-(benzamidomethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 58979106
5-methyl-2-phenyl-4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]-1,3-oxazole
CID 18003621

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethylsulfanylphenyl)-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-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 59786071) is 3-[2-(4-ethylsulfanylphenyl)-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-(4-ethylsulfanylphenyl)-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-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CCSc1ccc(N2CCc3c(OCCc4nc(-c5ccccc5)oc4C)ccc(CCC(=O)O)c3C2)cc1.
What is the InChIKey of 3-[2-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is SYPWMUWAWIGCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4S/c1-3-39-26-13-11-25(12-14-26)34-19-17-27-28(21-34)23(10-16-31(35)36)9-15-30(27)37-20-18-29-22(2)38-32(33-29)24-7-5-4-6-8-24/h4-9,11-15H,3,10,16-21H2,1-2H3,(H,35,36).
What are the key properties of 3-[2-(4-ethylsulfanylphenyl)-5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
3-[2-(4-ethylsulfanylphenyl)-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 542.70 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethylsulfanylphenyl)-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 59786071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).