[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]-1,3-benzodioxol-5-yl] nitrate

C33H33N5O9 — CID 160749993

About [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]-1,3-benzodioxol-5-yl] nitrate

[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]-1,3-benzodioxol-5-yl] nitrate (PubChem CID 160749993) has the molecular formula C33H33N5O9 and a molecular weight of 643.65 g/mol. Its IUPAC name is [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]-1,3-benzodioxol-5-yl] nitrate.

Molecular Properties

• Compound Name: [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]-1,3-benzodioxol-5-yl] nitrate
• PubChem CID: 160749993
• Molecular Formula: C33H33N5O9
• Molecular Weight: 643.65 g/mol
• Exact Mass: 643.23
• IUPAC Name: [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]-1,3-benzodioxol-5-yl] nitrate
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cc4c(cc3O[N+](=O)[O-])OCO4)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C33H33N5O9/c1-2-14-35-20-32(41)36-26(15-23-8-11-25(39)12-9-23)33(42)34(18-24-16-28-29(46-21-45-28)17-27(24)47-38(43)44)19-30(36)37(35)31(40)13-10-22-6-4-3-5-7-22/h2-9,11-12,16-17,26,30,39H,1,10,13-15,18-21H2/t26-,30-/m0/s1
• InChIKey: RWRMTEIYAXGJPU-YZNIXAGQSA-N
• XLogP: 2.68
• TPSA: 155.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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]-1,3-benzodioxol-5-yl] nitrate?

The IUPAC name of [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]-1,3-benzodioxol-5-yl] nitrate (CID 160749993) is [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]-1,3-benzodioxol-5-yl] nitrate.

What is the SMILES notation for [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]-1,3-benzodioxol-5-yl] nitrate?

The canonical SMILES for [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]-1,3-benzodioxol-5-yl] nitrate is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cc4c(cc3O[N+](=O)[O-])OCO4)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of [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]-1,3-benzodioxol-5-yl] nitrate?

The InChIKey is RWRMTEIYAXGJPU-YZNIXAGQSA-N. The full InChI is InChI=1S/C33H33N5O9/c1-2-14-35-20-32(41)36-26(15-23-8-11-25(39)12-9-23)33(42)34(18-24-16-28-29(46-21-45-28)17-27(24)47-38(43)44)19-30(36)37(35)31(40)13-10-22-6-4-3-5-7-22/h2-9,11-12,16-17,26,30,39H,1,10,13-15,18-21H2/t26-,30-/m0/s1.

What are the key properties of [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]-1,3-benzodioxol-5-yl] nitrate?

[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]-1,3-benzodioxol-5-yl] nitrate has a molecular weight of 643.65 g/mol, XLogP of 2.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [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]-1,3-benzodioxol-5-yl] nitrate is sourced from PubChem (CID 160749993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).