1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid

C23H18N4O3 — CID 166793064

IUPAC1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc3c(c2)C(=O)CCN3c2nc(C(=O)O)cc3ccccc23)cn1
InChIInChI=1S/C23H18N4O3/c1-26-13-16(12-24-26)14-6-7-20-18(10-14)21(28)8-9-27(20)22-17-5-3-2-4-15(17)11-19(25-22)23(29)30/h2-7,10-13H,8-9H2,1H3,(H,29,30)
InChIKeyVGPUPVURPLVXEY-UHFFFAOYSA-N
MW398.42 g/mol
LogP4.06
Rot. Bonds3

About 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid

1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid (PubChem CID 166793064) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid
PubChem CID166793064
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid
SMILESCn1cc(-c2ccc3c(c2)C(=O)CCN3c2nc(C(=O)O)cc3ccccc23)cn1
InChIInChI=1S/C23H18N4O3/c1-26-13-16(12-24-26)14-6-7-20-18(10-14)21(28)8-9-27(20)22-17-5-3-2-4-15(17)11-19(25-22)23(29)30/h2-7,10-13H,8-9H2,1H3,(H,29,30)
InChIKeyVGPUPVURPLVXEY-UHFFFAOYSA-N
XLogP4.06
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid (CID 166793064) is 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid is Cn1cc(-c2ccc3c(c2)C(=O)CCN3c2nc(C(=O)O)cc3ccccc23)cn1.
What is the InChIKey of 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid?
The InChIKey is VGPUPVURPLVXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-26-13-16(12-24-26)14-6-7-20-18(10-14)21(28)8-9-27(20)22-17-5-3-2-4-15(17)11-19(25-22)23(29)30/h2-7,10-13H,8-9H2,1H3,(H,29,30).
What are the key properties of 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid?
1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid has a molecular weight of 398.42 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1-methylpyrazol-4-yl)-4-oxo-2,3-dihydroquinolin-1-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 166793064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).