2-isoquinolin-1-yl-3-phenylpropanoic acid

C18H15NO2 — CID 104571632

IUPAC2-isoquinolin-1-yl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C18H15NO2/c20-18(21)16(12-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)10-11-19-17/h1-11,16H,12H2,(H,20,21)
InChIKeyJGNFKWZDMCQTFN-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.65
Rot. Bonds4

About 2-isoquinolin-1-yl-3-phenylpropanoic acid

2-isoquinolin-1-yl-3-phenylpropanoic acid (PubChem CID 104571632) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-isoquinolin-1-yl-3-phenylpropanoic acid
PubChem CID104571632
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name2-isoquinolin-1-yl-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1nccc2ccccc12
InChIInChI=1S/C18H15NO2/c20-18(21)16(12-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)10-11-19-17/h1-11,16H,12H2,(H,20,21)
InChIKeyJGNFKWZDMCQTFN-UHFFFAOYSA-N
XLogP3.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2R)-1,2-di(isoquinolin-1-yl)ethane-1,2-diol
CID 125479415
isoquinolin-1-ylmethanediol
CID 57261748
2-(3,6-dimethylpyrazin-2-yl)-3-phenylpropanoic acid
CID 104571517
(2S)-2,3-diphenylpropanoic acid
CID 737125
3-phenyl-2-pyrimidin-4-ylpropanoic acid
CID 104571562
1-[(3S)-5-phenylpent-1-en-3-yl]isoquinoline
CID 162411621
2-(3-bromo-4-methyl-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 106879276
1-isoquinolin-1-yl-4-phenylbutan-1-amine
CID 63950465
(2S)-3-(4-chlorophenyl)-2-naphthalen-1-ylpropanoic acid
CID 94734384
2-(4-iodophenyl)-1-isoquinolin-1-ylethanamine
CID 65476898
2-naphthalen-1-yl-3-phenylpropanamide
CID 141457606
[(1S)-1-isoquinolin-1-yl-2-methylpropyl] benzoate
CID 6934612

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-yl-3-phenylpropanoic acid?
The IUPAC name of 2-isoquinolin-1-yl-3-phenylpropanoic acid (CID 104571632) is 2-isoquinolin-1-yl-3-phenylpropanoic acid.
What is the SMILES notation for 2-isoquinolin-1-yl-3-phenylpropanoic acid?
The canonical SMILES for 2-isoquinolin-1-yl-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)c1nccc2ccccc12.
What is the InChIKey of 2-isoquinolin-1-yl-3-phenylpropanoic acid?
The InChIKey is JGNFKWZDMCQTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c20-18(21)16(12-13-6-2-1-3-7-13)17-15-9-5-4-8-14(15)10-11-19-17/h1-11,16H,12H2,(H,20,21).
What are the key properties of 2-isoquinolin-1-yl-3-phenylpropanoic acid?
2-isoquinolin-1-yl-3-phenylpropanoic acid has a molecular weight of 277.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-3-phenylpropanoic acid is sourced from PubChem (CID 104571632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).