disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate

C45H55N6Na2O8P — CID 59541417

About disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate

disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate (PubChem CID 59541417) has the molecular formula C45H55N6Na2O8P and a molecular weight of 884.92 g/mol. Its IUPAC name is disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate.

Molecular Properties

• Compound Name: disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate
• PubChem CID: 59541417
• Molecular Formula: C45H55N6Na2O8P
• Molecular Weight: 884.92 g/mol
• Exact Mass: 884.36
• IUPAC Name: disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c(C(=O)CC(C)(C)C)cn(CCCCCC)c34)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C45H57N6O8P.2Na/c1-6-8-9-13-24-47-29-37(39(52)26-45(3,4)5)36-18-14-17-34(42(36)47)28-48-30-40-50(38(43(48)54)25-32-19-21-35(22-20-32)59-60(56,57)58)41(53)31-49(23-7-2)51(40)44(55)46-27-33-15-11-10-12-16-33;;/h7,10-12,14-22,29,38,40H,2,6,8-9,13,23-28,30-31H2,1,3-5H3,(H,46,55)(H2,56,57,58);;/q;2*+1/p-2/t38-,40-;;/m0../s1
• InChIKey: RNIHKYLFMLJSAT-SUJBZACHSA-L
• XLogP: -0.21
• TPSA: 170.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	884.92
LogP ≤ 5	-0.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate?

The IUPAC name of disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate (CID 59541417) is disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate.

What is the SMILES notation for disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate?

The canonical SMILES for disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])[O-])cc3)C(=O)N(Cc3cccc4c(C(=O)CC(C)(C)C)cn(CCCCCC)c34)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate?

The InChIKey is RNIHKYLFMLJSAT-SUJBZACHSA-L. The full InChI is InChI=1S/C45H57N6O8P.2Na/c1-6-8-9-13-24-47-29-37(39(52)26-45(3,4)5)36-18-14-17-34(42(36)47)28-48-30-40-50(38(43(48)54)25-32-19-21-35(22-20-32)59-60(56,57)58)41(53)31-49(23-7-2)51(40)44(55)46-27-33-15-11-10-12-16-33;;/h7,10-12,14-22,29,38,40H,2,6,8-9,13,23-28,30-31H2,1,3-5H3,(H,46,55)(H2,56,57,58);;/q;2*+1/p-2/t38-,40-;;/m0../s1.

What are the key properties of disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate?

disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate has a molecular weight of 884.92 g/mol, XLogP of -0.21, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[[3-(3,3-dimethylbutanoyl)-1-hexylindol-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]phenyl] phosphate is sourced from PubChem (CID 59541417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).