[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate

C45H44N7O7P — CID 59204827

About [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate

[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate (PubChem CID 59204827) has the molecular formula C45H44N7O7P and a molecular weight of 825.86 g/mol. Its IUPAC name is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate
• PubChem CID: 59204827
• Molecular Formula: C45H44N7O7P
• Molecular Weight: 825.86 g/mol
• Exact Mass: 825.30
• IUPAC Name: [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4c(-c5ccccc5)nn(Cc5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C45H44N7O7P/c1-2-25-49-31-41(53)51-39(26-32-21-23-37(24-22-32)59-60(56,57)58)44(54)48(30-40(51)52(49)45(55)46-27-33-13-6-3-7-14-33)29-36-19-12-20-38-42(35-17-10-5-11-18-35)47-50(43(36)38)28-34-15-8-4-9-16-34/h2-24,39-40H,1,25-31H2,(H,46,55)(H2,56,57,58)/t39-,40-/m0/s1
• InChIKey: SEBPWKKQLAHUTJ-ZAQUEYBZSA-N
• XLogP: 5.96
• TPSA: 160.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.86
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate?

The IUPAC name of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate (CID 59204827) is [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate.

What is the SMILES notation for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate?

The canonical SMILES for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4c(-c5ccccc5)nn(Cc5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate?

The InChIKey is SEBPWKKQLAHUTJ-ZAQUEYBZSA-N. The full InChI is InChI=1S/C45H44N7O7P/c1-2-25-49-31-41(53)51-39(26-32-21-23-37(24-22-32)59-60(56,57)58)44(54)48(30-40(51)52(49)45(55)46-27-33-13-6-3-7-14-33)29-36-19-12-20-38-42(35-17-10-5-11-18-35)47-50(43(36)38)28-34-15-8-4-9-16-34/h2-24,39-40H,1,25-31H2,(H,46,55)(H2,56,57,58)/t39-,40-/m0/s1.

What are the key properties of [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate?

[4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate has a molecular weight of 825.86 g/mol, XLogP of 5.96, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(6S,9aS)-1-(benzylcarbamoyl)-8-[(1-benzyl-3-phenylindazol-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] dihydrogen phosphate is sourced from PubChem (CID 59204827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).