3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid

C39H38N4O6 — CID 159971657

About 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid

3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid (PubChem CID 159971657) has the molecular formula C39H38N4O6 and a molecular weight of 658.76 g/mol. Its IUPAC name is 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid
• PubChem CID: 159971657
• Molecular Formula: C39H38N4O6
• Molecular Weight: 658.76 g/mol
• Exact Mass: 658.28
• IUPAC Name: 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(-c4cccc(C(=O)O)c4)c3)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C39H38N4O6/c1-2-20-41-26-37(46)42-34(22-28-14-17-33(44)18-15-28)38(47)40(25-35(42)43(41)36(45)19-16-27-8-4-3-5-9-27)24-29-10-6-11-30(21-29)31-12-7-13-32(23-31)39(48)49/h2-15,17-18,21,23,34-35,44H,1,16,19-20,22,24-26H2,(H,48,49)/t34-,35-/m0/s1
• InChIKey: OEPWBOSFYXNEDC-PXLJZGITSA-N
• XLogP: 4.74
• TPSA: 121.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.76
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid (CID 159971657) is 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(-c4cccc(C(=O)O)c4)c3)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid?

The InChIKey is OEPWBOSFYXNEDC-PXLJZGITSA-N. The full InChI is InChI=1S/C39H38N4O6/c1-2-20-41-26-37(46)42-34(22-28-14-17-33(44)18-15-28)38(47)40(25-35(42)43(41)36(45)19-16-27-8-4-3-5-9-27)24-29-10-6-11-30(21-29)31-12-7-13-32(23-31)39(48)49/h2-15,17-18,21,23,34-35,44H,1,16,19-20,22,24-26H2,(H,48,49)/t34-,35-/m0/s1.

What are the key properties of 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid?

3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid has a molecular weight of 658.76 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 159971657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).