2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid

C21H18N2O3 — CID 170060845

IUPAC2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1Cc2ccc(-c3cccc4cnccc34)cc2C1=O
InChIInChI=1S/C21H18N2O3/c1-2-19(21(25)26)23-12-15-7-6-13(10-18(15)20(23)24)16-5-3-4-14-11-22-9-8-17(14)16/h3-11,19H,2,12H2,1H3,(H,25,26)
InChIKeyWFJBRMVPDAVSFU-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.72
Rot. Bonds4

About 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid

2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid (PubChem CID 170060845) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid
PubChem CID170060845
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid
SMILESCCC(C(=O)O)N1Cc2ccc(-c3cccc4cnccc34)cc2C1=O
InChIInChI=1S/C21H18N2O3/c1-2-19(21(25)26)23-12-15-7-6-13(10-18(15)20(23)24)16-5-3-4-14-11-22-9-8-17(14)16/h3-11,19H,2,12H2,1H3,(H,25,26)
InChIKeyWFJBRMVPDAVSFU-UHFFFAOYSA-N
XLogP3.72
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(3-oxo-5-quinolin-6-yl-1H-isoindol-2-yl)butanoate
CID 170060641
(2R)-2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 147264403
(2S)-2-(3-oxo-1H-isoindol-2-yl)pentanoic acid
CID 54278547
2-fluoro-4-isoquinolin-5-ylbenzoic acid
CID 62811951
methyl 2-[5-(1-methylpyrazol-3-yl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 170060447
5-isoquinolin-5-ylpyridine-3-carboxylic acid
CID 56828979
2-methylidene-3-[7-(1-methylindazol-6-yl)-3-oxo-1H-isoindol-2-yl]pentanenitrile
CID 162529078
2-(4-isoquinolin-5-ylphenyl)-2-methylpropanamide
CID 50975662
3-chloro-5-isoquinolin-5-ylbenzoic acid
CID 107957193
5-(3-chlorophenyl)isoquinoline
CID 23602252
tert-butyl (2S)-2-[3-oxo-5-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1H-isoindol-2-yl]butanoate
CID 177094759
4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306365

Frequently Asked Questions

What is the IUPAC name of 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid?
The IUPAC name of 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid (CID 170060845) is 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid.
What is the SMILES notation for 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid?
The canonical SMILES for 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid is CCC(C(=O)O)N1Cc2ccc(-c3cccc4cnccc34)cc2C1=O.
What is the InChIKey of 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid?
The InChIKey is WFJBRMVPDAVSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-2-19(21(25)26)23-12-15-7-6-13(10-18(15)20(23)24)16-5-3-4-14-11-22-9-8-17(14)16/h3-11,19H,2,12H2,1H3,(H,25,26).
What are the key properties of 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid?
2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-isoquinolin-5-yl-3-oxo-1H-isoindol-2-yl)butanoic acid is sourced from PubChem (CID 170060845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).