[4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid

C39H47N6O7P — CID 91275484

About [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid

[4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid (PubChem CID 91275484) has the molecular formula C39H47N6O7P and a molecular weight of 742.81 g/mol. Its IUPAC name is [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid.

Molecular Properties

• Compound Name: [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid
• PubChem CID: 91275484
• Molecular Formula: C39H47N6O7P
• Molecular Weight: 742.81 g/mol
• Exact Mass: 742.32
• IUPAC Name: [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid
• SMILES: C=CCN1CC(=O)N2C(Cc3ccc(OP(C)(=O)O)cc3)C(=O)N(Cc3cccc4c3N(C)CC4=C(O)CCC)CC2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C39H47N6O7P/c1-5-11-34(46)32-24-41(3)37-29(14-10-15-31(32)37)23-42-25-35-44(33(38(42)48)21-27-16-18-30(19-17-27)52-53(4,50)51)36(47)26-43(20-6-2)45(35)39(49)40-22-28-12-8-7-9-13-28/h6-10,12-19,33,35,46H,2,5,11,20-26H2,1,3-4H3,(H,40,49)(H,50,51)
• InChIKey: BUYABAZNHJNGKX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 146.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.81
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid?

The IUPAC name of [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid (CID 91275484) is [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid.

What is the SMILES notation for [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid?

The canonical SMILES for [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid is C=CCN1CC(=O)N2C(Cc3ccc(OP(C)(=O)O)cc3)C(=O)N(Cc3cccc4c3N(C)CC4=C(O)CCC)CC2N1C(=O)NCc1ccccc1.

What is the InChIKey of [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid?

The InChIKey is BUYABAZNHJNGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N6O7P/c1-5-11-34(46)32-24-41(3)37-29(14-10-15-31(32)37)23-42-25-35-44(33(38(42)48)21-27-16-18-30(19-17-27)52-53(4,50)51)36(47)26-43(20-6-2)45(35)39(49)40-22-28-12-8-7-9-13-28/h6-10,12-19,33,35,46H,2,5,11,20-26H2,1,3-4H3,(H,40,49)(H,50,51).

What are the key properties of [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid?

[4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid has a molecular weight of 742.81 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[1-(benzylcarbamoyl)-8-[[3-(1-hydroxybutylidene)-1-methyl-2H-indol-7-yl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]-methylphosphinic acid is sourced from PubChem (CID 91275484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).