[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate

C37H29FN4O6S2 — CID 91427804

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate (PubChem CID 91427804) has the molecular formula C37H29FN4O6S2 and a molecular weight of 708.79 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate
• PubChem CID: 91427804
• Molecular Formula: C37H29FN4O6S2
• Molecular Weight: 708.79 g/mol
• Exact Mass: 708.15
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate
• SMILES: CC(=O)Nc1nc(C)c(S(=O)(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)s1
• InChI: InChI=1S/C37H29FN4O6S2/c1-22-36(49-37(40-22)41-23(2)43)50(45,46)48-33-28-14-9-19-39-31(28)34(47-32(25-10-5-3-6-11-25)26-12-7-4-8-13-26)30-29(33)21-42(35(30)44)20-24-15-17-27(38)18-16-24/h3-19,21,32,44H,20H2,1-2H3,(H,40,41,43)
• InChIKey: NJEWZSCPHWMPNZ-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 132.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.79
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate (CID 91427804) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate.

What is the SMILES notation for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate?

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate is CC(=O)Nc1nc(C)c(S(=O)(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)s1.

What is the InChIKey of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate?

The InChIKey is NJEWZSCPHWMPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29FN4O6S2/c1-22-36(49-37(40-22)41-23(2)43)50(45,46)48-33-28-14-9-19-39-31(28)34(47-32(25-10-5-3-6-11-25)26-12-7-4-8-13-26)30-29(33)21-42(35(30)44)20-24-15-17-27(38)18-16-24/h3-19,21,32,44H,20H2,1-2H3,(H,40,41,43).

What are the key properties of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate?

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate has a molecular weight of 708.79 g/mol, XLogP of 7.74, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 2-acetamido-4-methyl-1,3-thiazole-5-sulfonate is sourced from PubChem (CID 91427804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).