ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate

C33H34FN4O7P — CID 59688037

About ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate

ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 59688037) has the molecular formula C33H34FN4O7P and a molecular weight of 648.63 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 59688037
• Molecular Formula: C33H34FN4O7P
• Molecular Weight: 648.63 g/mol
• Exact Mass: 648.21
• IUPAC Name: ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)Oc1ccccc1
• InChI: InChI=1S/C33H34FN4O7P/c1-3-44-33(42)21(2)37-46(43,45-24-9-5-4-6-10-24)18-8-17-36-31(40)27-25-11-7-16-35-29(25)30(39)28-26(27)20-38(32(28)41)19-22-12-14-23(34)15-13-22/h4-7,9-16,21,39H,3,8,17-20H2,1-2H3,(H,36,40)(H,37,43)/t21-,46?/m0/s1
• InChIKey: VTKGCTMPAXIWKB-WOBWPASZSA-N
• XLogP: 5.17
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate (CID 59688037) is ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CCCNC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VTKGCTMPAXIWKB-WOBWPASZSA-N. The full InChI is InChI=1S/C33H34FN4O7P/c1-3-44-33(42)21(2)37-46(43,45-24-9-5-4-6-10-24)18-8-17-36-31(40)27-25-11-7-16-35-29(25)30(39)28-26(27)20-38(32(28)41)19-22-12-14-23(34)15-13-22/h4-7,9-16,21,39H,3,8,17-20H2,1-2H3,(H,36,40)(H,37,43)/t21-,46?/m0/s1.

What are the key properties of ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate?

ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 648.63 g/mol, XLogP of 5.17, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]propyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 59688037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).