(6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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

C45H42N6O6S — CID 59204708

About (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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

(6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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 59204708) has the molecular formula C45H42N6O6S and a molecular weight of 794.93 g/mol. Its IUPAC name is (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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: (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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: 59204708
• Molecular Formula: C45H42N6O6S
• Molecular Weight: 794.93 g/mol
• Exact Mass: 794.29
• IUPAC Name: (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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(-c5ccccc5)cn(S(=O)(=O)c5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C45H42N6O6S/c1-2-25-48-31-42(53)50-40(26-32-21-23-36(52)24-22-32)44(54)47(30-41(50)51(48)45(55)46-27-33-13-6-3-7-14-33)28-35-17-12-20-38-39(34-15-8-4-9-16-34)29-49(43(35)38)58(56,57)37-18-10-5-11-19-37/h2-24,29,40-41,52H,1,25-28,30-31H2,(H,46,55)/t40-,41-/m0/s1
• InChIKey: PDPBVJVYUGDZBH-YATWDLPUSA-N
• XLogP: 5.99
• TPSA: 135.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.93
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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 (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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 59204708) is (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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 (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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 (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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(-c5ccccc5)cn(S(=O)(=O)c5ccccc5)c34)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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 PDPBVJVYUGDZBH-YATWDLPUSA-N. The full InChI is InChI=1S/C45H42N6O6S/c1-2-25-48-31-42(53)50-40(26-32-21-23-36(52)24-22-32)44(54)47(30-41(50)51(48)45(55)46-27-33-13-6-3-7-14-33)28-35-17-12-20-38-39(34-15-8-4-9-16-34)29-49(43(35)38)58(56,57)37-18-10-5-11-19-37/h2-24,29,40-41,52H,1,25-28,30-31H2,(H,46,55)/t40-,41-/m0/s1.

What are the key properties of (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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?

(6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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 794.93 g/mol, XLogP of 5.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[[1-(benzenesulfonyl)-3-phenylindol-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 59204708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).