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

C18H18N4O3 — CID 171664144

IUPAC5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
SMILESO=C1NCCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc21
InChIInChI=1S/C18H18N4O3/c23-17-14-6-5-12(9-13(14)7-8-19-17)10-1-3-11(4-2-10)15-16(18(24)25)21-22-20-15/h1-6,9,15-16,20-22H,7-8H2,(H,19,23)(H,24,25)
InChIKeyAZSWBQCEHWRWKX-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.75
Rot. Bonds3

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

5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid (PubChem CID 171664144) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
PubChem CID171664144
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid
SMILESO=C1NCCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc21
InChIInChI=1S/C18H18N4O3/c23-17-14-6-5-12(9-13(14)7-8-19-17)10-1-3-11(4-2-10)15-16(18(24)25)21-22-20-15/h1-6,9,15-16,20-22H,7-8H2,(H,19,23)(H,24,25)
InChIKeyAZSWBQCEHWRWKX-UHFFFAOYSA-N
XLogP0.75
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The IUPAC name of 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid (CID 171664144) is 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid.
What is the SMILES notation for 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The canonical SMILES for 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid is O=C1NCCc2cc(-c3ccc(C4NNNC4C(=O)O)cc3)ccc21.
What is the InChIKey of 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
The InChIKey is AZSWBQCEHWRWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17-14-6-5-12(9-13(14)7-8-19-17)10-1-3-11(4-2-10)15-16(18(24)25)21-22-20-15/h1-6,9,15-16,20-22H,7-8H2,(H,19,23)(H,24,25).
What are the key properties of 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid?
5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid has a molecular weight of 338.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)phenyl]triazolidine-4-carboxylic acid is sourced from PubChem (CID 171664144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).