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

C27H31N3O5S — CID 11260729

IUPAC3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCCOC(=O)N1CCc2c(OCCc3nc(-c4ccncc4)sc3C)ccc(CCC(=O)O)c2C1
InChIInChI=1S/C27H31N3O5S/c1-3-15-35-27(33)30-14-10-21-22(17-30)19(5-7-25(31)32)4-6-24(21)34-16-11-23-18(2)36-26(29-23)20-8-12-28-13-9-20/h4,6,8-9,12-13H,3,5,7,10-11,14-17H2,1-2H3,(H,31,32)
InChIKeyJFYWNGQKUFWBJI-UHFFFAOYSA-N
MW509.63 g/mol
LogP5.06
Rot. Bonds10

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

3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (PubChem CID 11260729) has the molecular formula C27H31N3O5S and a molecular weight of 509.63 g/mol. Its IUPAC name is 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
PubChem CID11260729
Molecular FormulaC27H31N3O5S
Molecular Weight509.63 g/mol
Exact Mass509.20
IUPAC Name3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid
SMILESCCCOC(=O)N1CCc2c(OCCc3nc(-c4ccncc4)sc3C)ccc(CCC(=O)O)c2C1
InChIInChI=1S/C27H31N3O5S/c1-3-15-35-27(33)30-14-10-21-22(17-30)19(5-7-25(31)32)4-6-24(21)34-16-11-23-18(2)36-26(29-23)20-8-12-28-13-9-20/h4,6,8-9,12-13H,3,5,7,10-11,14-17H2,1-2H3,(H,31,32)
InChIKeyJFYWNGQKUFWBJI-UHFFFAOYSA-N
XLogP5.06
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid with MolForge

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Related Compounds

2-((S)-5-(3-(5-(4,5-dimethylthiazol-2-yl)pyridin-2-yloxy)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 9980571
2-((S)-5-(3-(5-(4-ethylthiazol-2-yl)pyridin-2-yloxy)propoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid
CID 10026148
2-[3-[5-fluoro-2-[(2-methyl-1,3-thiazol-5-yl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 89648941
2-[3-[5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxycarbonyl]-3,4-dihydro-1H-isoquinolin-8-yl]-4-methoxyphenyl]acetic acid
CID 89649200
2-[3-[(5H-chromeno[3,4-c]pyridine-8-carbonylamino)methyl]phenyl]-1,3-thiazole-4-carboxylic acid
CID 117804704
3-[4-(2-{2-[6-(2-Fluoro-phenyl)-pyridin-3-yl]-5-methyl-thiazol-4-yl}-ethoxy)-2-methyl-phenyl]-propionic acid
CID 10217400
3-[4-[2-[2-[6-(3-Fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid
CID 10217645
3-[4-[2-[2-[6-(4-Fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]propoxy]-2-methylphenyl]propanoic acid
CID 10311163
2-Methyl-2-[[4-[2-[5-[4-(trifluoromethoxy)phenyl]pyridin-2-yl]oxyethyl]-1,3-thiazol-2-yl]sulfanyl]propanoic acid
CID 11648738
3-[4-[2-[2-[6-(3-Fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid
CID 58626638
3-[4-[2-[2-[6-(4-Fluorophenyl)-3-pyridinyl]-5-methyl-1,3-thiazol-4-yl]ethoxy]-2-methylphenyl]propanoic acid
CID 58626641
3-[4-(2-{2-[6-(2-Fluoro-phenyl)-pyridin-3-yl]-5-methyl-thiazol-4-yl}-propoxy)-2-methyl-phenyl]-propionic Acid
CID 58765734

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The IUPAC name of 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid (CID 11260729) is 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-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-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The canonical SMILES for 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccncc4)sc3C)ccc(CCC(=O)O)c2C1.
What is the InChIKey of 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
The InChIKey is JFYWNGQKUFWBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O5S/c1-3-15-35-27(33)30-14-10-21-22(17-30)19(5-7-25(31)32)4-6-24(21)34-16-11-23-18(2)36-26(29-23)20-8-12-28-13-9-20/h4,6,8-9,12-13H,3,5,7,10-11,14-17H2,1-2H3,(H,31,32).
What are the key properties of 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid?
3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid has a molecular weight of 509.63 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-methyl-2-pyridin-4-yl-1,3-thiazol-4-yl)ethoxy]-2-propoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl]propanoic acid is sourced from PubChem (CID 11260729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).