4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid

C28H24N4O4 — CID 156879790

IUPAC4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
SMILESCc1cc(-c2c(C3CCOCC3)nc(Oc3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc23)ccn1
InChIInChI=1S/C28H24N4O4/c1-16-12-19(6-9-29-16)25-22-13-20-15-30-32-24(20)14-23(22)27(31-26(25)17-7-10-35-11-8-17)36-21-4-2-18(3-5-21)28(33)34/h2-6,9,12-15,17H,7-8,10-11H2,1H3,(H,30,32)(H,33,34)
InChIKeyAHDBFUUQAXUMMZ-UHFFFAOYSA-N
MW480.52 g/mol
LogP5.87
Rot. Bonds5

About 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid

4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid (PubChem CID 156879790) has the molecular formula C28H24N4O4 and a molecular weight of 480.52 g/mol. Its IUPAC name is 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid.

Molecular Properties

Compound Name4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
PubChem CID156879790
Molecular FormulaC28H24N4O4
Molecular Weight480.52 g/mol
Exact Mass480.18
IUPAC Name4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
SMILESCc1cc(-c2c(C3CCOCC3)nc(Oc3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc23)ccn1
InChIInChI=1S/C28H24N4O4/c1-16-12-19(6-9-29-16)25-22-13-20-15-30-32-24(20)14-23(22)27(31-26(25)17-7-10-35-11-8-17)36-21-4-2-18(3-5-21)28(33)34/h2-6,9,12-15,17H,7-8,10-11H2,1H3,(H,30,32)(H,33,34)
InChIKeyAHDBFUUQAXUMMZ-UHFFFAOYSA-N
XLogP5.87
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.52
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879897
5-(3,4-difluorophenyl)-8-ethoxy-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879599
8-cyclobutyloxy-5-(2-methyl-4-pyridinyl)-1-(oxan-2-yl)-6-(oxan-4-yl)pyrazolo[4,3-g]isoquinoline
CID 156879528
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
CID 156879622
8-cyclopentyloxy-5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline;formic acid
CID 156879621
4-[[5-(4-fluorophenyl)-6-(1-hydroxycyclopropyl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid
CID 156879497
methyl (2R)-3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]-2-methylpropanoate
CID 167439663
4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-3-fluorobenzoic acid
CID 155318119
5-(2-methyl-4-pyridinyl)-1H-indazole
CID 143158050
4-[4-(4-fluorophenyl)-5-(oxan-4-yl)-2,4,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-6-yl]benzoic acid
CID 155285204
2,3-difluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;2-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid;3-fluoro-4-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 158535290
4-[5-(4-fluorophenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]benzoic acid
CID 155285051

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid?
The IUPAC name of 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid (CID 156879790) is 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid.
What is the SMILES notation for 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid?
The canonical SMILES for 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid is Cc1cc(-c2c(C3CCOCC3)nc(Oc3ccc(C(=O)O)cc3)c3cc4[nH]ncc4cc23)ccn1.
What is the InChIKey of 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid?
The InChIKey is AHDBFUUQAXUMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4/c1-16-12-19(6-9-29-16)25-22-13-20-15-30-32-24(20)14-23(22)27(31-26(25)17-7-10-35-11-8-17)36-21-4-2-18(3-5-21)28(33)34/h2-6,9,12-15,17H,7-8,10-11H2,1H3,(H,30,32)(H,33,34).
What are the key properties of 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid?
4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid has a molecular weight of 480.52 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methyl-4-pyridinyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]benzoic acid is sourced from PubChem (CID 156879790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).