2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid

C23H20N4O3 — CID 138503529

IUPAC2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(CNC(=O)c2ccnn2C)c2cnccc12
InChIInChI=1S/C23H20N4O3/c1-14-16(4-3-5-17(14)23(29)30)18-7-6-15(20-13-24-10-8-19(18)20)12-25-22(28)21-9-11-26-27(21)2/h3-11,13H,12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyGBYDTIHTYHZGIS-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.57
Rot. Bonds5

About 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid

2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid (PubChem CID 138503529) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid
PubChem CID138503529
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid
SMILESCc1c(C(=O)O)cccc1-c1ccc(CNC(=O)c2ccnn2C)c2cnccc12
InChIInChI=1S/C23H20N4O3/c1-14-16(4-3-5-17(14)23(29)30)18-7-6-15(20-13-24-10-8-19(18)20)12-25-22(28)21-9-11-26-27(21)2/h3-11,13H,12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyGBYDTIHTYHZGIS-UHFFFAOYSA-N
XLogP3.57
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid?
The IUPAC name of 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid (CID 138503529) is 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid.
What is the SMILES notation for 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid?
The canonical SMILES for 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid is Cc1c(C(=O)O)cccc1-c1ccc(CNC(=O)c2ccnn2C)c2cnccc12.
What is the InChIKey of 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid?
The InChIKey is GBYDTIHTYHZGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-16(4-3-5-17(14)23(29)30)18-7-6-15(20-13-24-10-8-19(18)20)12-25-22(28)21-9-11-26-27(21)2/h3-11,13H,12H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid?
2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid has a molecular weight of 400.44 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[8-[[(2-methylpyrazole-3-carbonyl)amino]methyl]isoquinolin-5-yl]benzoic acid is sourced from PubChem (CID 138503529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).