(6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C36H39N5O3 — CID 89355191

About (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 89355191) has the molecular formula C36H39N5O3 and a molecular weight of 589.74 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 89355191
• Molecular Formula: C36H39N5O3
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.31
• IUPAC Name: (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=C(/C=C\C=C/C)C(CN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C1=O)c1ccccc1
• InChI: InChI=1S/C36H39N5O3/c1-4-5-9-16-27(2)31(29-19-12-7-13-20-29)24-39-25-32-40(34(35(39)43)30-21-14-8-15-22-30)33(42)26-38(3)41(32)36(44)37-23-28-17-10-6-11-18-28/h4-22,31-32,34H,2,23-26H2,1,3H3,(H,37,44)/b5-4-,16-9-/t31?,32-,34-/m0/s1
• InChIKey: FOGGGGWIFPXMPU-OWKFPLISSA-N
• XLogP: 5.27
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 89355191) is (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C(/C=C\C=C/C)C(CN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](c2ccccc2)C1=O)c1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is FOGGGGWIFPXMPU-OWKFPLISSA-N. The full InChI is InChI=1S/C36H39N5O3/c1-4-5-9-16-27(2)31(29-19-12-7-13-20-29)24-39-25-32-40(34(35(39)43)30-21-14-8-15-22-30)33(42)26-38(3)41(32)36(44)37-23-28-17-10-6-11-18-28/h4-22,31-32,34H,2,23-26H2,1,3H3,(H,37,44)/b5-4-,16-9-/t31?,32-,34-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-2-methyl-8-[(4Z,6Z)-3-methylidene-2-phenylocta-4,6-dienyl]-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 89355191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).