[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone

C32H37FN4O3S — CID 11657105

About [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone

[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone (PubChem CID 11657105) has the molecular formula C32H37FN4O3S and a molecular weight of 576.74 g/mol. Its IUPAC name is [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone.

Molecular Properties

• Compound Name: [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone
• PubChem CID: 11657105
• Molecular Formula: C32H37FN4O3S
• Molecular Weight: 576.74 g/mol
• Exact Mass: 576.26
• IUPAC Name: [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)N3CCCCC3)C2)cc1
• InChI: InChI=1S/C32H37FN4O3S/c1-31(2,3)24-7-13-28(14-8-24)41(39,40)36-18-15-25-19-29-23(21-34-37(29)27-11-9-26(33)10-12-27)20-32(25,22-36)30(38)35-16-5-4-6-17-35/h7-14,19,21H,4-6,15-18,20,22H2,1-3H3/t32-/m0/s1
• InChIKey: VKHGOVJJSJYETG-YTTGMZPUSA-N
• XLogP: 5.34
• TPSA: 75.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.74
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone?

The IUPAC name of [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone (CID 11657105) is [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone.

What is the SMILES notation for [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone?

The canonical SMILES for [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)N3CCCCC3)C2)cc1.

What is the InChIKey of [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone?

The InChIKey is VKHGOVJJSJYETG-YTTGMZPUSA-N. The full InChI is InChI=1S/C32H37FN4O3S/c1-31(2,3)24-7-13-28(14-8-24)41(39,40)36-18-15-25-19-29-23(21-34-37(29)27-11-9-26(33)10-12-27)20-32(25,22-36)30(38)35-16-5-4-6-17-35/h7-14,19,21H,4-6,15-18,20,22H2,1-3H3/t32-/m0/s1.

What are the key properties of [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone?

[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone has a molecular weight of 576.74 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 11657105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).