2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid

C28H27FN4O4 — CID 156879935

About 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid

2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid (PubChem CID 156879935) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid
• PubChem CID: 156879935
• Molecular Formula: C28H27FN4O4
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid
• SMILES: CC(C)c1nc(OC2CC3(CCN(CC(=O)O)C3=O)C2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1
• InChI: InChI=1S/C28H27FN4O4/c1-15(2)25-24(16-3-5-18(29)6-4-16)20-9-17-13-30-32-22(17)10-21(20)26(31-25)37-19-11-28(12-19)7-8-33(27(28)36)14-23(34)35/h3-6,9-10,13,15,19H,7-8,11-12,14H2,1-2H3,(H,30,32)(H,34,35)
• InChIKey: FWKDHWQNDKXTOB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid?

The IUPAC name of 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid (CID 156879935) is 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid.

What is the SMILES notation for 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid?

The canonical SMILES for 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid is CC(C)c1nc(OC2CC3(CCN(CC(=O)O)C3=O)C2)c2cc3[nH]ncc3cc2c1-c1ccc(F)cc1.

What is the InChIKey of 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid?

The InChIKey is FWKDHWQNDKXTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c1-15(2)25-24(16-3-5-18(29)6-4-16)20-9-17-13-30-32-22(17)10-21(20)26(31-25)37-19-11-28(12-19)7-8-33(27(28)36)14-23(34)35/h3-6,9-10,13,15,19H,7-8,11-12,14H2,1-2H3,(H,30,32)(H,34,35).

What are the key properties of 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid?

2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid has a molecular weight of 502.55 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]isoquinolin-8-yl]oxy]-5-oxo-6-azaspiro[3.4]octan-6-yl]acetic acid is sourced from PubChem (CID 156879935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).