(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane

C38H48N6O6 — CID 158592199

About (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane (PubChem CID 158592199) has the molecular formula C38H48N6O6 and a molecular weight of 684.84 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
• PubChem CID: 158592199
• Molecular Formula: C38H48N6O6
• Molecular Weight: 684.84 g/mol
• Exact Mass: 684.36
• IUPAC Name: (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane
• SMILES: C.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(OCCN4CCOCC4)c3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C37H44N6O6.CH4/c1-2-15-41-27-35(45)42-33(23-28-11-13-31(44)14-12-28)36(46)40(26-34(42)43(41)37(47)38-24-29-7-4-3-5-8-29)25-30-9-6-10-32(22-30)49-21-18-39-16-19-48-20-17-39;/h2-14,22,33-34,44H,1,15-21,23-27H2,(H,38,47);1H4/t33-,34-;/m0./s1
• InChIKey: HUOWFAOCCYRHMU-GFLYYBHISA-N
• XLogP: 3.48
• TPSA: 118.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.84
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
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 (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane?

The IUPAC name of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane (CID 158592199) is (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane.

What is the SMILES notation for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane?

The canonical SMILES for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane is C.C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc(OCCN4CCOCC4)c3)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane?

The InChIKey is HUOWFAOCCYRHMU-GFLYYBHISA-N. The full InChI is InChI=1S/C37H44N6O6.CH4/c1-2-15-41-27-35(45)42-33(23-28-11-13-31(44)14-12-28)36(46)40(26-34(42)43(41)37(47)38-24-29-7-4-3-5-8-29)25-30-9-6-10-32(22-30)49-21-18-39-16-19-48-20-17-39;/h2-14,22,33-34,44H,1,15-21,23-27H2,(H,38,47);1H4/t33-,34-;/m0./s1.

What are the key properties of (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane?

(6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane has a molecular weight of 684.84 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;methane is sourced from PubChem (CID 158592199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).