ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate

C36H38FN4O8P — CID 90745180

About ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate

ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 90745180) has the molecular formula C36H38FN4O8P and a molecular weight of 704.69 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate
• PubChem CID: 90745180
• Molecular Formula: C36H38FN4O8P
• Molecular Weight: 704.69 g/mol
• Exact Mass: 704.24
• IUPAC Name: ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)c2c3cccnc3c(O)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1)Oc1ccccc1
• InChI: InChI=1S/C36H38FN4O8P/c1-3-47-36(45)24(2)48-50(46,49-27-8-5-4-6-9-27)21-20-39-16-18-40(19-17-39)34(43)30-28-10-7-15-38-32(28)33(42)31-29(30)23-41(35(31)44)22-25-11-13-26(37)14-12-25/h4-15,23-24,42,44H,3,16-22H2,1-2H3/t24-,50?/m0/s1
• InChIKey: WUCLRFAZTUDGOL-XSGFNAIGSA-N
• XLogP: 5.79
• TPSA: 143.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.69
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate (CID 90745180) is ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate.

What is the SMILES notation for ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

The canonical SMILES for ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)c2c3cccnc3c(O)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

The InChIKey is WUCLRFAZTUDGOL-XSGFNAIGSA-N. The full InChI is InChI=1S/C36H38FN4O8P/c1-3-47-36(45)24(2)48-50(46,49-27-8-5-4-6-9-27)21-20-39-16-18-40(19-17-39)34(43)30-28-10-7-15-38-32(28)33(42)31-29(30)23-41(35(31)44)22-25-11-13-26(37)14-12-25/h4-15,23-24,42,44H,3,16-22H2,1-2H3/t24-,50?/m0/s1.

What are the key properties of ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 704.69 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-8,9-dihydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 90745180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).