[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate

C40H40FN4O7P — CID 90871427

About [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate (PubChem CID 90871427) has the molecular formula C40H40FN4O7P and a molecular weight of 738.75 g/mol. Its IUPAC name is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
• PubChem CID: 90871427
• Molecular Formula: C40H40FN4O7P
• Molecular Weight: 738.75 g/mol
• Exact Mass: 738.26
• IUPAC Name: [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate
• SMILES: COP(=O)(CCN1CCN(C(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1)OC
• InChI: InChI=1S/C40H40FN4O7P/c1-49-53(48,50-2)25-24-43-20-22-44(23-21-43)40(47)52-37-32-14-9-19-42-35(32)38(51-36(29-10-5-3-6-11-29)30-12-7-4-8-13-30)34-33(37)27-45(39(34)46)26-28-15-17-31(41)18-16-28/h3-19,27,36,46H,20-26H2,1-2H3
• InChIKey: KJOSLAUUWSKOHP-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 115.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.75
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', '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] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate?

The IUPAC name of [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate (CID 90871427) is [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate.

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

The canonical SMILES for [9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate is COP(=O)(CCN1CCN(C(=O)Oc2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1)OC.

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

The InChIKey is KJOSLAUUWSKOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN4O7P/c1-49-53(48,50-2)25-24-43-20-22-44(23-21-43)40(47)52-37-32-14-9-19-42-35(32)38(51-36(29-10-5-3-6-11-29)30-12-7-4-8-13-30)34-33(37)27-45(39(34)46)26-28-15-17-31(41)18-16-28/h3-19,27,36,46H,20-26H2,1-2H3.

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

[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate has a molecular weight of 738.75 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 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] 4-(2-dimethoxyphosphorylethyl)piperazine-1-carboxylate is sourced from PubChem (CID 90871427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).