[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate

C26H28FN4O7P — CID 90698863

About [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate (PubChem CID 90698863) has the molecular formula C26H28FN4O7P and a molecular weight of 558.50 g/mol. Its IUPAC name is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate
• PubChem CID: 90698863
• Molecular Formula: C26H28FN4O7P
• Molecular Weight: 558.50 g/mol
• Exact Mass: 558.17
• IUPAC Name: [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate
• SMILES: COP(=O)(CN1CCN(C(=O)Oc2c3cccnc3c(O)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1)OC
• InChI: InChI=1S/C26H28FN4O7P/c1-36-39(35,37-2)16-29-10-12-30(13-11-29)26(34)38-24-19-4-3-9-28-22(19)23(32)21-20(24)15-31(25(21)33)14-17-5-7-18(27)8-6-17/h3-9,15,32-33H,10-14,16H2,1-2H3
• InChIKey: PPMCKDSLSCXFAH-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 126.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.50
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
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 [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate?

The IUPAC name of [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate (CID 90698863) is [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate.

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

The canonical SMILES for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate is COP(=O)(CN1CCN(C(=O)Oc2c3cccnc3c(O)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1)OC.

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

The InChIKey is PPMCKDSLSCXFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN4O7P/c1-36-39(35,37-2)16-29-10-12-30(13-11-29)26(34)38-24-19-4-3-9-28-22(19)23(32)21-20(24)15-31(25(21)33)14-17-5-7-18(27)8-6-17/h3-9,15,32-33H,10-14,16H2,1-2H3.

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

[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate has a molecular weight of 558.50 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinolin-5-yl] 4-(dimethoxyphosphorylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 90698863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).