4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine

C26H28FN5O3S — CID 11547984

About 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine

4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine (PubChem CID 11547984) has the molecular formula C26H28FN5O3S and a molecular weight of 509.61 g/mol. Its IUPAC name is 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
• PubChem CID: 11547984
• Molecular Formula: C26H28FN5O3S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
• SMILES: O=S(=O)(c1ccccn1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1
• InChI: InChI=1S/C26H28FN5O3S/c27-22-4-6-23(7-5-22)32-24-15-21-8-10-31(36(33,34)25-3-1-2-9-28-25)19-26(21,16-20(24)17-29-32)18-30-11-13-35-14-12-30/h1-7,9,15,17H,8,10-14,16,18-19H2/t26-/m0/s1
• InChIKey: RWUSHSYVUORPBE-SANMLTNESA-N
• XLogP: 2.76
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?

The IUPAC name of 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine (CID 11547984) is 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine.

What is the SMILES notation for 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?

The canonical SMILES for 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine is O=S(=O)(c1ccccn1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1.

What is the InChIKey of 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?

The InChIKey is RWUSHSYVUORPBE-SANMLTNESA-N. The full InChI is InChI=1S/C26H28FN5O3S/c27-22-4-6-23(7-5-22)32-24-15-21-8-10-31(36(33,34)25-3-1-2-9-28-25)19-26(21,16-20(24)17-29-32)18-30-11-13-35-14-12-30/h1-7,9,15,17H,8,10-14,16,18-19H2/t26-/m0/s1.

What are the key properties of 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?

4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine has a molecular weight of 509.61 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4aS)-1-(4-fluorophenyl)-6-pyridin-2-ylsulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine is sourced from PubChem (CID 11547984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).