2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol

C29H35FN4O3S — CID 11584668

About 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol

2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol (PubChem CID 11584668) has the molecular formula C29H35FN4O3S and a molecular weight of 538.69 g/mol. Its IUPAC name is 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol
• PubChem CID: 11584668
• Molecular Formula: C29H35FN4O3S
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.24
• IUPAC Name: 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CNCCO)C2)cc1
• InChI: InChI=1S/C29H35FN4O3S/c1-28(2,3)22-4-10-26(11-5-22)38(36,37)33-14-12-23-16-27-21(17-29(23,20-33)19-31-13-15-35)18-32-34(27)25-8-6-24(30)7-9-25/h4-11,16,18,31,35H,12-15,17,19-20H2,1-3H3/t29-/m0/s1
• InChIKey: RUNFOMITFPZXBV-LJAQVGFWSA-N
• XLogP: 3.91
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol?

The IUPAC name of 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol (CID 11584668) is 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol.

What is the SMILES notation for 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol?

The canonical SMILES for 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol is CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CNCCO)C2)cc1.

What is the InChIKey of 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol?

The InChIKey is RUNFOMITFPZXBV-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35FN4O3S/c1-28(2,3)22-4-10-26(11-5-22)38(36,37)33-14-12-23-16-27-21(17-29(23,20-33)19-31-13-15-35)18-32-34(27)25-8-6-24(30)7-9-25/h4-11,16,18,31,35H,12-15,17,19-20H2,1-3H3/t29-/m0/s1.

What are the key properties of 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol?

2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol has a molecular weight of 538.69 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methylamino]ethanol is sourced from PubChem (CID 11584668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).