(6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C37H39N8O4+ — CID 58477642

About (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58477642) has the molecular formula C37H39N8O4+ and a molecular weight of 659.77 g/mol. Its IUPAC name is (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58477642
• Molecular Formula: C37H39N8O4+
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.31
• IUPAC Name: (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c3CN=[N+]4Cc3ccccc3N)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C37H38N8O4/c1-41-24-35(47)44-33(18-25-14-16-29(46)17-15-25)36(48)42(23-34(44)45(41)37(49)39-19-26-8-3-2-4-9-26)21-27-11-7-13-32-30(27)20-40-43(32)22-28-10-5-6-12-31(28)38/h2-17,33-34H,18-24,38H2,1H3,(H-,39,46,49)/p+1/t33-,34-/m0/s1
• InChIKey: MPVWQHFSELGKFJ-HEVIKAOCSA-O
• XLogP: 3.96
• TPSA: 137.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58477642) is (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c3CN=[N+]4Cc3ccccc3N)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is MPVWQHFSELGKFJ-HEVIKAOCSA-O. The full InChI is InChI=1S/C37H38N8O4/c1-41-24-35(47)44-33(18-25-14-16-29(46)17-15-25)36(48)42(23-34(44)45(41)37(49)39-19-26-8-3-2-4-9-26)21-27-11-7-13-32-30(27)20-40-43(32)22-28-10-5-6-12-31(28)38/h2-17,33-34H,18-24,38H2,1H3,(H-,39,46,49)/p+1/t33-,34-/m0/s1.

What are the key properties of (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 659.77 g/mol, XLogP of 3.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[[1-[(2-aminophenyl)methyl]-3H-indazol-1-ium-4-yl]methyl]-N-benzyl-6-[(4-hydroxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58477642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).