[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid

C30H34FN4O8P — CID 89335222

About [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid

[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid (PubChem CID 89335222) has the molecular formula C30H34FN4O8P and a molecular weight of 628.59 g/mol. Its IUPAC name is [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid.

Molecular Properties

• Compound Name: [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid
• PubChem CID: 89335222
• Molecular Formula: C30H34FN4O8P
• Molecular Weight: 628.59 g/mol
• Exact Mass: 628.21
• IUPAC Name: [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid
• SMILES: CCOC(=O)[C@@H](C)OP(=O)(O)CCN1CCN(C(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1
• InChI: InChI=1S/C30H34FN4O8P/c1-3-42-30(39)19(2)43-44(40,41)16-15-33-11-13-34(14-12-33)28(37)24-22-5-4-10-32-26(22)27(36)25-23(24)18-35(29(25)38)17-20-6-8-21(31)9-7-20/h4-10,19,36H,3,11-18H2,1-2H3,(H,40,41)/t19-/m1/s1
• InChIKey: ONVQPIXHISUQSG-LJQANCHMSA-N
• XLogP: 3.15
• TPSA: 149.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.59
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid?

The IUPAC name of [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid (CID 89335222) is [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid.

What is the SMILES notation for [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid?

The canonical SMILES for [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid is CCOC(=O)[C@@H](C)OP(=O)(O)CCN1CCN(C(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1.

What is the InChIKey of [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid?

The InChIKey is ONVQPIXHISUQSG-LJQANCHMSA-N. The full InChI is InChI=1S/C30H34FN4O8P/c1-3-42-30(39)19(2)43-44(40,41)16-15-33-11-13-34(14-12-33)28(37)24-22-5-4-10-32-26(22)27(36)25-23(24)18-35(29(25)38)17-20-6-8-21(31)9-7-20/h4-10,19,36H,3,11-18H2,1-2H3,(H,40,41)/t19-/m1/s1.

What are the key properties of [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid?

[(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid has a molecular weight of 628.59 g/mol, XLogP of 3.15, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-ethoxy-1-oxopropan-2-yl]oxy-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl]phosphinic acid is sourced from PubChem (CID 89335222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).