5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole

C29H29FN6O4S — CID 77453405

About 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole

5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole (PubChem CID 77453405) has the molecular formula C29H29FN6O4S and a molecular weight of 576.65 g/mol. Its IUPAC name is 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole.

Molecular Properties

• Compound Name: 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole
• PubChem CID: 77453405
• Molecular Formula: C29H29FN6O4S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.20
• IUPAC Name: 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole
• SMILES: O=S(=O)(c1ccc(N2CCC2)nc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(COCc2cnco2)C1
• InChI: InChI=1S/C29H29FN6O4S/c30-23-2-4-24(5-3-23)36-27-12-22-8-11-35(41(37,38)26-6-7-28(32-16-26)34-9-1-10-34)18-29(22,13-21(27)14-33-36)19-39-17-25-15-31-20-40-25/h2-7,12,14-16,20H,1,8-11,13,17-19H2
• InChIKey: PYEJMPRNCZAIBQ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 106.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole?

The IUPAC name of 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole (CID 77453405) is 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole.

What is the SMILES notation for 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole?

The canonical SMILES for 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole is O=S(=O)(c1ccc(N2CCC2)nc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(COCc2cnco2)C1.

What is the InChIKey of 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole?

The InChIKey is PYEJMPRNCZAIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O4S/c30-23-2-4-24(5-3-23)36-27-12-22-8-11-35(41(37,38)26-6-7-28(32-16-26)34-9-1-10-34)18-29(22,13-21(27)14-33-36)19-39-17-25-15-31-20-40-25/h2-7,12,14-16,20H,1,8-11,13,17-19H2.

What are the key properties of 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole?

5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole has a molecular weight of 576.65 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[[6-(azetidin-1-yl)-3-pyridinyl]sulfonyl]-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxymethyl]-1,3-oxazole is sourced from PubChem (CID 77453405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).