2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid

C20H19NO3 — CID 67425908

IUPAC2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid
SMILESCOc1ccccc1Cc1ncc(C(C)C(=O)O)c2ccccc12
InChIInChI=1S/C20H19NO3/c1-13(20(22)23)17-12-21-18(16-9-5-4-8-15(16)17)11-14-7-3-6-10-19(14)24-2/h3-10,12-13H,11H2,1-2H3,(H,22,23)
InChIKeyYJENOXFXFWTUIH-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.02
Rot. Bonds5

About 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid

2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid (PubChem CID 67425908) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid
PubChem CID67425908
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid
SMILESCOc1ccccc1Cc1ncc(C(C)C(=O)O)c2ccccc12
InChIInChI=1S/C20H19NO3/c1-13(20(22)23)17-12-21-18(16-9-5-4-8-15(16)17)11-14-7-3-6-10-19(14)24-2/h3-10,12-13H,11H2,1-2H3,(H,22,23)
InChIKeyYJENOXFXFWTUIH-UHFFFAOYSA-N
XLogP4.02
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]isoquinolin-4-yl]propanoic acid
CID 67008452
3-[(2-methoxyphenyl)methyl]pyrazine-2-carboxamide
CID 146380303
N-[5-[(2-methoxyphenyl)methyl]-1,3-oxazol-2-yl]-2-phenylpropanamide
CID 58033132
N-[2-[1-(2-methoxyphenyl)ethylamino]ethyl]-2-methylpropanamide
CID 43202951
2-(4,6-dimethoxy-3-pyridinyl)propanoic acid
CID 84781510
2-[5-[(2-methoxyphenyl)methyl]tetrazol-1-yl]propanoic acid
CID 66042380
3-[(2-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 69226800
2-[2-[(5-fluoro-2-pyridinyl)methoxy]phenyl]propanoic acid
CID 142793839
2-(5-chloropyrimidin-2-yl)-3-(2-methoxyphenyl)propanoic acid
CID 104572864
2-[(2-ethoxy-3-methoxyphenyl)methylamino]propanoic acid
CID 66525793
2-[2-[(2-methoxyphenyl)methyl]-1,3-oxazol-5-yl]propan-1-ol
CID 115086826
2-[[4-[(2-methoxyphenoxy)methyl]phthalazin-1-yl]amino]propanoic acid
CID 82045378

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid?
The IUPAC name of 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid (CID 67425908) is 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid.
What is the SMILES notation for 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid?
The canonical SMILES for 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid is COc1ccccc1Cc1ncc(C(C)C(=O)O)c2ccccc12.
What is the InChIKey of 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid?
The InChIKey is YJENOXFXFWTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-13(20(22)23)17-12-21-18(16-9-5-4-8-15(16)17)11-14-7-3-6-10-19(14)24-2/h3-10,12-13H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid?
2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid has a molecular weight of 321.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methoxyphenyl)methyl]isoquinolin-4-yl]propanoic acid is sourced from PubChem (CID 67425908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).