2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid

C20H20N2O2 — CID 20533883

IUPAC2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cccc2c(-c3ccccc3N(C)C)nccc12
InChIInChI=1S/C20H20N2O2/c1-13(20(23)24)14-8-6-9-16-15(14)11-12-21-19(16)17-7-4-5-10-18(17)22(2)3/h4-13H,1-3H3,(H,23,24)
InChIKeyCTUCLLDERUOTQG-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.16
Rot. Bonds4

About 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid

2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid (PubChem CID 20533883) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid
PubChem CID20533883
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid
SMILESCC(C(=O)O)c1cccc2c(-c3ccccc3N(C)C)nccc12
InChIInChI=1S/C20H20N2O2/c1-13(20(23)24)14-8-6-9-16-15(14)11-12-21-19(16)17-7-4-5-10-18(17)22(2)3/h4-13H,1-3H3,(H,23,24)
InChIKeyCTUCLLDERUOTQG-UHFFFAOYSA-N
XLogP4.16
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylisoquinolin-5-yl)propanoic acid
CID 58093528
2-(5-phenylnaphthalen-1-yl)propanoic acid
CID 21450414
2-(1-cyclohexylisoquinolin-5-yl)propanoic acid
CID 20533890
N,N-dimethyl-2-(1,6-naphthyridin-5-yl)aniline
CID 162638366
2-quinolin-4-ylpropanoic acid
CID 127018626
ethane;2-naphthalen-1-ylpropanoic acid
CID 144663129
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
bis(1,1'-biphenyl);2-(2-phenylphenyl)propanoic acid
CID 70214547
2-anthracen-1-ylpropanoic acid
CID 57031488
2-(2-propan-2-ylphenyl)propanoic acid
CID 66999361
2-(2-amino-3-phenylphenyl)propanoic acid
CID 68810052
2-[2-(3-fluorophenyl)phenyl]propanoic acid
CID 19601785

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid (CID 20533883) is 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid is CC(C(=O)O)c1cccc2c(-c3ccccc3N(C)C)nccc12.
What is the InChIKey of 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid?
The InChIKey is CTUCLLDERUOTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-13(20(23)24)14-8-6-9-16-15(14)11-12-21-19(16)17-7-4-5-10-18(17)22(2)3/h4-13H,1-3H3,(H,23,24).
What are the key properties of 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid?
2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid has a molecular weight of 320.39 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)phenyl]isoquinolin-5-yl]propanoic acid is sourced from PubChem (CID 20533883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).