5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid

C19H20N4O3 — CID 171664147

IUPAC5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
SMILESCN1CCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C1=O
InChIInChI=1S/C19H20N4O3/c1-23-9-8-14-10-13(6-7-15(14)18(23)24)11-2-4-12(5-3-11)16-17(19(25)26)21-22-20-16/h2-7,10,16-17,20-22H,8-9H2,1H3,(H,25,26)
InChIKeyWWBPKKZOTFGRHK-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.09
Rot. Bonds3

About 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid

5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664147) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664147
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
SMILESCN1CCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C1=O
InChIInChI=1S/C19H20N4O3/c1-23-9-8-14-10-13(6-7-15(14)18(23)24)11-2-4-12(5-3-11)16-17(19(25)26)21-22-20-16/h2-7,10,16-17,20-22H,8-9H2,1H3,(H,25,26)
InChIKeyWWBPKKZOTFGRHK-UHFFFAOYSA-N
XLogP1.09
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid (CID 171664147) is 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid is CN1CCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C1=O.
What is the InChIKey of 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is WWBPKKZOTFGRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-23-9-8-14-10-13(6-7-15(14)18(23)24)11-2-4-12(5-3-11)16-17(19(25)26)21-22-20-16/h2-7,10,16-17,20-22H,8-9H2,1H3,(H,25,26).
What are the key properties of 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 1.09, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-methyl-1-oxo-3,4-dihydroisoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).