5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid

C100H102F4N14O28P4 — CID 161113531

About 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid

5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 161113531) has the molecular formula C100H102F4N14O28P4 and a molecular weight of 2147.87 g/mol. Its IUPAC name is 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 161113531
• Molecular Formula: C100H102F4N14O28P4
• Molecular Weight: 2147.87 g/mol
• Exact Mass: 2146.59
• IUPAC Name: 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid
• SMILES: COP(=O)(CCN1CCN(C(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)OC.C[C@H](OP(=O)(O)CCN1CCN(C(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)C(=O)O.C[C@H](OP(=O)(O)CCNC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)C(=O)O.O=C(NCCP(=O)(O)O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2
• InChI: InChI=1S/C28H30FN4O8P.C27H30FN4O6P.C24H23FN3O8P.C21H19FN3O6P/c1-17(28(37)38)41-42(39,40)14-13-31-9-11-32(12-10-31)26(35)22-20-3-2-8-30-24(20)25(34)23-21(22)16-33(27(23)36)15-18-4-6-19(29)7-5-18;1-37-39(36,38-2)15-14-30-10-12-31(13-11-30)26(34)22-20-4-3-9-29-24(20)25(33)23-21(22)17-32(27(23)35)16-18-5-7-19(28)8-6-18;1-13(24(32)33)36-37(34,35)10-9-27-22(30)18-16-3-2-8-26-20(16)21(29)19-17(18)12-28(23(19)31)11-14-4-6-15(25)7-5-14;22-13-5-3-12(4-6-13)10-25-11-15-16(20(27)24-8-9-32(29,30)31)14-2-1-7-23-18(14)19(26)17(15)21(25)28/h2-8,17,34H,9-16H2,1H3,(H,37,38)(H,39,40);3-9,33H,10-17H2,1-2H3;2-8,13,29H,9-12H2,1H3,(H,27,30)(H,32,33)(H,34,35);1-7,26H,8-11H2,(H,24,27)(H2,29,30,31)/t17-;;13-;/m0.0./s1
• InChIKey: UJZYPGKCRNNUMR-WTROSBGHSA-N
• XLogP: 10.93
• TPSA: 579.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2147.87
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid (CID 161113531) is 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid is COP(=O)(CCN1CCN(C(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)OC.C[C@H](OP(=O)(O)CCN1CCN(C(=O)c2c3c(c(O)c4ncccc24)C(=O)N(Cc2ccc(F)cc2)C3)CC1)C(=O)O.C[C@H](OP(=O)(O)CCNC(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)C(=O)O.O=C(NCCP(=O)(O)O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2.

What is the InChIKey of 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is UJZYPGKCRNNUMR-WTROSBGHSA-N. The full InChI is InChI=1S/C28H30FN4O8P.C27H30FN4O6P.C24H23FN3O8P.C21H19FN3O6P/c1-17(28(37)38)41-42(39,40)14-13-31-9-11-32(12-10-31)26(35)22-20-3-2-8-30-24(20)25(34)23-21(22)16-33(27(23)36)15-18-4-6-19(29)7-5-18;1-37-39(36,38-2)15-14-30-10-12-31(13-11-30)26(34)22-20-4-3-9-29-24(20)25(33)23-21(22)17-32(27(23)35)16-18-5-7-19(28)8-6-18;1-13(24(32)33)36-37(34,35)10-9-27-22(30)18-16-3-2-8-26-20(16)21(29)19-17(18)12-28(23(19)31)11-14-4-6-15(25)7-5-14;22-13-5-3-12(4-6-13)10-25-11-15-16(20(27)24-8-9-32(29,30)31)14-2-1-7-23-18(14)19(26)17(15)21(25)28/h2-8,17,34H,9-16H2,1H3,(H,37,38)(H,39,40);3-9,33H,10-17H2,1-2H3;2-8,13,29H,9-12H2,1H3,(H,27,30)(H,32,33)(H,34,35);1-7,26H,8-11H2,(H,24,27)(H2,29,30,31)/t17-;;13-;/m0.0./s1.

What are the key properties of 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid?

5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 2147.87 g/mol, XLogP of 10.93, 32 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2-dimethoxyphosphorylethyl)piperazine-1-carbonyl]-7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one;(2S)-2-[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethyl-hydroxyphosphoryl]oxypropanoic acid;2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]amino]ethylphosphonic acid;(2S)-2-[2-[4-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]piperazin-1-yl]ethyl-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 161113531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).