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

C31H39FN4O4S — CID 71063596

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

2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol (PubChem CID 71063596) has the molecular formula C31H39FN4O4S and a molecular weight of 582.74 g/mol. Its IUPAC name is 2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol.

Molecular Properties

• Compound Name: 2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol
• PubChem CID: 71063596
• Molecular Formula: C31H39FN4O4S
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.27
• IUPAC Name: 2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCNCCO)C2)cc1
• InChI: InChI=1S/C31H39FN4O4S/c1-30(2,3)24-4-10-28(11-5-24)41(38,39)35-15-12-25-18-29-23(20-34-36(29)27-8-6-26(32)7-9-27)19-31(25,21-35)22-40-17-14-33-13-16-37/h4-11,18,20,33,37H,12-17,19,21-22H2,1-3H3/t31-/m1/s1
• InChIKey: PPFPHGHGPKLTEM-WJOKGBTCSA-N
• XLogP: 3.93
• TPSA: 96.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol (CID 71063596) is 2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol.

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

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

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

The InChIKey is PPFPHGHGPKLTEM-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H39FN4O4S/c1-30(2,3)24-4-10-28(11-5-24)41(38,39)35-15-12-25-18-29-23(20-34-36(29)27-8-6-26(32)7-9-27)19-31(25,21-35)22-40-17-14-33-13-16-37/h4-11,18,20,33,37H,12-17,19,21-22H2,1-3H3/t31-/m1/s1.

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

2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol has a molecular weight of 582.74 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]ethylamino]ethanol is sourced from PubChem (CID 71063596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).