ethyl 6-[[(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]pyridine-2-carboxylate

C34H37N5O6 — CID 147004204

About ethyl 6-[[(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]pyridine-2-carboxylate

ethyl 6-[[(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]pyridine-2-carboxylate (PubChem CID 147004204) has the molecular formula C34H37N5O6 and a molecular weight of 611.70 g/mol. Its IUPAC name is ethyl 6-[[(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]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-[[(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]pyridine-2-carboxylate
• PubChem CID: 147004204
• Molecular Formula: C34H37N5O6
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.27
• IUPAC Name: ethyl 6-[[(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]pyridine-2-carboxylate
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)OCC)n3)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C34H37N5O6/c1-3-19-37-23-32(42)38-29(20-25-13-16-27(40)17-14-25)33(43)36(21-26-11-8-12-28(35-26)34(44)45-4-2)22-30(38)39(37)31(41)18-15-24-9-6-5-7-10-24/h3,5-14,16-17,29-30,40H,1,4,15,18-23H2,2H3/t29-,30-/m0/s1
• InChIKey: ASPVPQIMRRMEPS-KYJUHHDHSA-N
• XLogP: 2.95
• TPSA: 123.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
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 ethyl 6-[[(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]pyridine-2-carboxylate?

The IUPAC name of ethyl 6-[[(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]pyridine-2-carboxylate (CID 147004204) is ethyl 6-[[(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]pyridine-2-carboxylate.

What is the SMILES notation for ethyl 6-[[(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]pyridine-2-carboxylate?

The canonical SMILES for ethyl 6-[[(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]pyridine-2-carboxylate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)OCC)n3)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of ethyl 6-[[(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]pyridine-2-carboxylate?

The InChIKey is ASPVPQIMRRMEPS-KYJUHHDHSA-N. The full InChI is InChI=1S/C34H37N5O6/c1-3-19-37-23-32(42)38-29(20-25-13-16-27(40)17-14-25)33(43)36(21-26-11-8-12-28(35-26)34(44)45-4-2)22-30(38)39(37)31(41)18-15-24-9-6-5-7-10-24/h3,5-14,16-17,29-30,40H,1,4,15,18-23H2,2H3/t29-,30-/m0/s1.

What are the key properties of ethyl 6-[[(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]pyridine-2-carboxylate?

ethyl 6-[[(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]pyridine-2-carboxylate has a molecular weight of 611.70 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-[[(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]pyridine-2-carboxylate is sourced from PubChem (CID 147004204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).