disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-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

C32H31ClN7Na2O7P — CID 59204585

About disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-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-chloro-2H-indazol-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 59204585) has the molecular formula C32H31ClN7Na2O7P and a molecular weight of 738.05 g/mol. Its IUPAC name is disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-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-chloro-2H-indazol-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: 59204585
• Molecular Formula: C32H31ClN7Na2O7P
• Molecular Weight: 738.05 g/mol
• Exact Mass: 737.15
• IUPAC Name: disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-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(Cl)[nH]nc34)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+]
• InChI: InChI=1S/C32H33ClN7O7P.2Na/c1-2-15-38-20-28(41)39-26(16-21-11-13-24(14-12-21)47-48(44,45)46)31(42)37(18-23-9-6-10-25-29(23)35-36-30(25)33)19-27(39)40(38)32(43)34-17-22-7-4-3-5-8-22;;/h2-14,26-27H,1,15-20H2,(H,34,43)(H,35,36)(H2,44,45,46);;/q;2*+1/p-2/t26-,27-;;/m0../s1
• InChIKey: UCFKMQZVYOWRDS-OKOKNOAKSA-L
• XLogP: -3.83
• TPSA: 177.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.05
LogP ≤ 5	-3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-2H-indazol-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-chloro-2H-indazol-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 59204585) is disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-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-chloro-2H-indazol-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-chloro-2H-indazol-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(Cl)[nH]nc34)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].[Na+].

What is the InChIKey of disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-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 UCFKMQZVYOWRDS-OKOKNOAKSA-L. The full InChI is InChI=1S/C32H33ClN7O7P.2Na/c1-2-15-38-20-28(41)39-26(16-21-11-13-24(14-12-21)47-48(44,45)46)31(42)37(18-23-9-6-10-25-29(23)35-36-30(25)33)19-27(39)40(38)32(43)34-17-22-7-4-3-5-8-22;;/h2-14,26-27H,1,15-20H2,(H,34,43)(H,35,36)(H2,44,45,46);;/q;2*+1/p-2/t26-,27-;;/m0../s1.

What are the key properties of disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-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-chloro-2H-indazol-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 738.05 g/mol, XLogP of -3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(3-chloro-2H-indazol-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 59204585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).