6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C34H45N5O3 — CID 143145704

About 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145704) has the molecular formula C34H45N5O3 and a molecular weight of 571.77 g/mol. Its IUPAC name is 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143145704
• Molecular Formula: C34H45N5O3
• Molecular Weight: 571.77 g/mol
• Exact Mass: 571.35
• IUPAC Name: 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C/C=C\C=C/C(=C\C)C(CN1CC(CC)N2C(=O)CN(C)N(C(=O)NCc3ccc(OC)cc3)C2C1)c1ccccc1
• InChI: InChI=1S/C34H45N5O3/c1-6-9-11-14-27(7-2)31(28-15-12-10-13-16-28)23-37-22-29(8-3)38-32(24-37)39(36(4)25-33(38)40)34(41)35-21-26-17-19-30(42-5)20-18-26/h6-7,9-20,29,31-32H,8,21-25H2,1-5H3,(H,35,41)/b9-6-,14-11-,27-7+
• InChIKey: BFTCIMQZGRPETD-LNXRGNKKSA-N
• XLogP: 5.18
• TPSA: 68.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.77
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145704) is 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C/C=C\C=C/C(=C\C)C(CN1CC(CC)N2C(=O)CN(C)N(C(=O)NCc3ccc(OC)cc3)C2C1)c1ccccc1.

What is the InChIKey of 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is BFTCIMQZGRPETD-LNXRGNKKSA-N. The full InChI is InChI=1S/C34H45N5O3/c1-6-9-11-14-27(7-2)31(28-15-12-10-13-16-28)23-37-22-29(8-3)38-32(24-37)39(36(4)25-33(38)40)34(41)35-21-26-17-19-30(42-5)20-18-26/h6-7,9-20,29,31-32H,8,21-25H2,1-5H3,(H,35,41)/b9-6-,14-11-,27-7+.

What are the key properties of 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 571.77 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-8-[(3E,4Z,6Z)-3-ethylidene-2-phenylocta-4,6-dienyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4-oxo-6,7,9,9a-tetrahydro-3H-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).