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

C19H20N4O3 — CID 171664146

IUPAC5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
SMILESCC1Cc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C(=O)N1
InChIInChI=1S/C19H20N4O3/c1-10-8-14-9-13(6-7-15(14)18(24)20-10)11-2-4-12(5-3-11)16-17(19(25)26)22-23-21-16/h2-7,9-10,16-17,21-23H,8H2,1H3,(H,20,24)(H,25,26)
InChIKeyPQJOUQFAUACWHZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP1.13
Rot. Bonds3

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

5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664146) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664146
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
SMILESCC1Cc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C(=O)N1
InChIInChI=1S/C19H20N4O3/c1-10-8-14-9-13(6-7-15(14)18(24)20-10)11-2-4-12(5-3-11)16-17(19(25)26)22-23-21-16/h2-7,9-10,16-17,21-23H,8H2,1H3,(H,20,24)(H,25,26)
InChIKeyPQJOUQFAUACWHZ-UHFFFAOYSA-N
XLogP1.13
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid (CID 171664146) is 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid is CC1Cc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc2C(=O)N1.
What is the InChIKey of 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is PQJOUQFAUACWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-10-8-14-9-13(6-7-15(14)18(24)20-10)11-2-4-12(5-3-11)16-17(19(25)26)22-23-21-16/h2-7,9-10,16-17,21-23H,8H2,1H3,(H,20,24)(H,25,26).
What are the key properties of 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 1.13, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-methyl-1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).