sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C108H115N18NaO21P2 — CID 157065396

About sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 157065396) has the molecular formula C108H115N18NaO21P2 and a molecular weight of 2086.15 g/mol. Its IUPAC name is sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 157065396
• Molecular Formula: C108H115N18NaO21P2
• Molecular Weight: 2086.15 g/mol
• Exact Mass: 2084.79
• IUPAC Name: sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(C)=O)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4c(C(C)=O)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])O)cc3)C(=O)N(Cc3cccc4c(C(C)=O)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+]
• InChI: InChI=1S/2C36H39N6O8P.C36H38N6O5.Na/c2*1-4-17-40-23-33(44)41-31(18-25-13-15-28(16-14-25)50-51(47,48)49)35(45)39(20-27-11-8-12-29-30(24(2)43)21-38(3)34(27)29)22-32(41)42(40)36(46)37-19-26-9-6-5-7-10-26;1-4-17-40-23-33(45)41-31(18-25-13-15-28(44)16-14-25)35(46)39(20-27-11-8-12-29-30(24(2)43)21-38(3)34(27)29)22-32(41)42(40)36(47)37-19-26-9-6-5-7-10-26;/h2*4-16,21,31-32H,1,17-20,22-23H2,2-3H3,(H,37,46)(H2,47,48,49);4-16,21,31-32,44H,1,17-20,22-23H2,2-3H3,(H,37,47);/q;;;+1/p-1/t3*31-,32-;/m000./s1
• InChIKey: ABUYLJACAYVMOL-HGMQSURTSA-M
• XLogP: 7.37
• TPSA: 451.18 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2086.15
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

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 sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 157065396) is sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(C)=O)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4c(C(C)=O)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)([O-])O)cc3)C(=O)N(Cc3cccc4c(C(C)=O)cn(C)c34)C[C@@H]2N1C(=O)NCc1ccccc1.[Na+].

What is the InChIKey of sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is ABUYLJACAYVMOL-HGMQSURTSA-M. The full InChI is InChI=1S/2C36H39N6O8P.C36H38N6O5.Na/c2*1-4-17-40-23-33(44)41-31(18-25-13-15-28(16-14-25)50-51(47,48)49)35(45)39(20-27-11-8-12-29-30(24(2)43)21-38(3)34(27)29)22-32(41)42(40)36(46)37-19-26-9-6-5-7-10-26;1-4-17-40-23-33(45)41-31(18-25-13-15-28(44)16-14-25)35(46)39(20-27-11-8-12-29-30(24(2)43)21-38(3)34(27)29)22-32(41)42(40)36(47)37-19-26-9-6-5-7-10-26;/h2*4-16,21,31-32H,1,17-20,22-23H2,2-3H3,(H,37,46)(H2,47,48,49);4-16,21,31-32,44H,1,17-20,22-23H2,2-3H3,(H,37,47);/q;;;+1/p-1/t3*31-,32-;/m000./s1.

What are the key properties of sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 2086.15 g/mol, XLogP of 7.37, 31 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] dihydrogen phosphate;[4-[[(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-1-(benzylcarbamoyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenyl] hydrogen phosphate;(6S,9aS)-8-[(3-acetyl-1-methylindol-7-yl)methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 157065396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).