[7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate

C34H46FN5O6SSi — CID 91184539

About [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate

[7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate (PubChem CID 91184539) has the molecular formula C34H46FN5O6SSi and a molecular weight of 699.92 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate
• PubChem CID: 91184539
• Molecular Formula: C34H46FN5O6SSi
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.29
• IUPAC Name: [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate
• SMILES: CC(C)[Si](Oc1c2ncccc2c(OC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c2cn(Cc3ccc(F)cc3)c(O)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C34H46FN5O6SSi/c1-22(2)48(23(3)4,24(5)6)46-32-29-28(21-39(33(29)41)20-25-11-13-26(35)14-12-25)31(27-10-9-15-36-30(27)32)45-34(42)38-16-18-40(19-17-38)47(43,44)37(7)8/h9-15,21-24,41H,16-20H2,1-8H3
• InChIKey: WZTWDWIPDAPSEA-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 117.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate?

The IUPAC name of [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate (CID 91184539) is [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate.

What is the SMILES notation for [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate?

The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate is CC(C)[Si](Oc1c2ncccc2c(OC(=O)N2CCN(S(=O)(=O)N(C)C)CC2)c2cn(Cc3ccc(F)cc3)c(O)c12)(C(C)C)C(C)C.

What is the InChIKey of [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate?

The InChIKey is WZTWDWIPDAPSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46FN5O6SSi/c1-22(2)48(23(3)4,24(5)6)46-32-29-28(21-39(33(29)41)20-25-11-13-26(35)14-12-25)31(27-10-9-15-36-30(27)32)45-34(42)38-16-18-40(19-17-38)47(43,44)37(7)8/h9-15,21-24,41H,16-20H2,1-8H3.

What are the key properties of [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate?

[7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate has a molecular weight of 699.92 g/mol, XLogP of 6.56, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4-fluorophenyl)methyl]-8-hydroxy-9-tri(propan-2-yl)silyloxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethylsulfamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 91184539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).