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

C49H48FN4O8P — CID 91080512

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

ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate (PubChem CID 91080512) has the molecular formula C49H48FN4O8P and a molecular weight of 870.92 g/mol. Its IUPAC name is ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate
• PubChem CID: 91080512
• Molecular Formula: C49H48FN4O8P
• Molecular Weight: 870.92 g/mol
• Exact Mass: 870.32
• IUPAC Name: ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate
• SMILES: CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)c2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1)Oc1ccccc1
• InChI: InChI=1S/C49H48FN4O8P/c1-3-59-49(57)34(2)61-63(58,62-39-18-11-6-12-19-39)31-30-52-26-28-53(29-27-52)47(55)42-40-20-13-25-51-44(40)46(60-45(36-14-7-4-8-15-36)37-16-9-5-10-17-37)43-41(42)33-54(48(43)56)32-35-21-23-38(50)24-22-35/h4-25,33-34,45,56H,3,26-32H2,1-2H3/t34-,63?/m0/s1
• InChIKey: MDVGUAAOGRDMPC-FOOZRGGVSA-N
• XLogP: 9.25
• TPSA: 132.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	870.92
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
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-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate?

The IUPAC name of ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate (CID 91080512) is ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate.

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

The canonical SMILES for ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate is CCOC(=O)[C@H](C)OP(=O)(CCN1CCN(C(=O)c2c3cccnc3c(OC(c3ccccc3)c3ccccc3)c3c(O)n(Cc4ccc(F)cc4)cc23)CC1)Oc1ccccc1.

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

The InChIKey is MDVGUAAOGRDMPC-FOOZRGGVSA-N. The full InChI is InChI=1S/C49H48FN4O8P/c1-3-59-49(57)34(2)61-63(58,62-39-18-11-6-12-19-39)31-30-52-26-28-53(29-27-52)47(55)42-40-20-13-25-51-44(40)46(60-45(36-14-7-4-8-15-36)37-16-9-5-10-17-37)43-41(42)33-54(48(43)56)32-35-21-23-38(50)24-22-35/h4-25,33-34,45,56H,3,26-32H2,1-2H3/t34-,63?/m0/s1.

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

ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate has a molecular weight of 870.92 g/mol, XLogP of 9.25, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[2-[4-[9-benzhydryloxy-7-[(4-fluorophenyl)methyl]-8-hydroxypyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-phenoxyphosphoryl]oxypropanoate is sourced from PubChem (CID 91080512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).