N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C32H32N6O8 — CID 72530690

About N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 72530690) has the molecular formula C32H32N6O8 and a molecular weight of 628.64 g/mol. Its IUPAC name is N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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: N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 72530690
• Molecular Formula: C32H32N6O8
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.23
• IUPAC Name: N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cc4c(cc3[N+](=O)[O-])OCO4)CC2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C32H32N6O8/c1-2-12-35-19-30(40)36-26(13-21-8-10-24(39)11-9-21)31(41)34(17-23-14-27-28(46-20-45-27)15-25(23)38(43)44)18-29(36)37(35)32(42)33-16-22-6-4-3-5-7-22/h2-11,14-15,26,29,39H,1,12-13,16-20H2,(H,33,42)
• InChIKey: SLOBGNGMPAKVEG-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 158.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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 N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 72530690) is N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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 N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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 N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cc4c(cc3[N+](=O)[O-])OCO4)CC2N1C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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 SLOBGNGMPAKVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O8/c1-2-12-35-19-30(40)36-26(13-21-8-10-24(39)11-9-21)31(41)34(17-23-14-27-28(46-20-45-27)15-25(23)38(43)44)18-29(36)37(35)32(42)33-16-22-6-4-3-5-7-22/h2-11,14-15,26,29,39H,1,12-13,16-20H2,(H,33,42).

What are the key properties of N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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 628.64 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[(6-nitro-1,3-benzodioxol-5-yl)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 72530690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).