3-isoquinolin-4-yl-2-phenylpropanoic acid

C18H15NO2 — CID 81008724

IUPAC3-isoquinolin-4-yl-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1cncc2ccccc12)c1ccccc1
InChIInChI=1S/C18H15NO2/c20-18(21)17(13-6-2-1-3-7-13)10-15-12-19-11-14-8-4-5-9-16(14)15/h1-9,11-12,17H,10H2,(H,20,21)
InChIKeyWTADQULILLYIBQ-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.65
Rot. Bonds4

About 3-isoquinolin-4-yl-2-phenylpropanoic acid

3-isoquinolin-4-yl-2-phenylpropanoic acid (PubChem CID 81008724) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3-isoquinolin-4-yl-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-isoquinolin-4-yl-2-phenylpropanoic acid
PubChem CID81008724
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name3-isoquinolin-4-yl-2-phenylpropanoic acid
SMILESO=C(O)C(Cc1cncc2ccccc12)c1ccccc1
InChIInChI=1S/C18H15NO2/c20-18(21)17(13-6-2-1-3-7-13)10-15-12-19-11-14-8-4-5-9-16(14)15/h1-9,11-12,17H,10H2,(H,20,21)
InChIKeyWTADQULILLYIBQ-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

Analyze 3-isoquinolin-4-yl-2-phenylpropanoic 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

(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid
CID 103693021
2-acetamido-3-isoquinolin-4-ylpropanoic acid
CID 104504316
3-(4-amino-3-pyridinyl)-2-phenylpropanoic acid
CID 81009067
2-phenyl-3-quinolin-4-ylpropanoic acid
CID 79422879
3-isoquinolin-4-yl-1-phenylpropan-1-ol
CID 64513744
2-isoquinolin-4-ylbutanoic acid
CID 63940915
3-(1H-indol-3-yl)-2-phenylpropanoic acid
CID 71683616
2-(2-carboxy-2-phenylethyl)benzoic acid
CID 67665092
(2S)-2,3-diphenylpropanoic acid
CID 737125
3-(isoquinolin-4-ylmethylamino)propanoic acid
CID 104503840
isoquinolin-4-ylmethanethiol
CID 104505444
N-(isoquinolin-4-ylmethyl)-2-phenylpropan-1-amine
CID 115748187

Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-4-yl-2-phenylpropanoic acid?
The IUPAC name of 3-isoquinolin-4-yl-2-phenylpropanoic acid (CID 81008724) is 3-isoquinolin-4-yl-2-phenylpropanoic acid.
What is the SMILES notation for 3-isoquinolin-4-yl-2-phenylpropanoic acid?
The canonical SMILES for 3-isoquinolin-4-yl-2-phenylpropanoic acid is O=C(O)C(Cc1cncc2ccccc12)c1ccccc1.
What is the InChIKey of 3-isoquinolin-4-yl-2-phenylpropanoic acid?
The InChIKey is WTADQULILLYIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c20-18(21)17(13-6-2-1-3-7-13)10-15-12-19-11-14-8-4-5-9-16(14)15/h1-9,11-12,17H,10H2,(H,20,21).
What are the key properties of 3-isoquinolin-4-yl-2-phenylpropanoic acid?
3-isoquinolin-4-yl-2-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 3-isoquinolin-4-yl-2-phenylpropanoic acid is sourced from PubChem (CID 81008724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).