(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C33H36N4O4S — CID 147855768

About (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 147855768) has the molecular formula C33H36N4O4S and a molecular weight of 584.74 g/mol. Its IUPAC name is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

• Compound Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
• PubChem CID: 147855768
• Molecular Formula: C33H36N4O4S
• Molecular Weight: 584.74 g/mol
• Exact Mass: 584.25
• IUPAC Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccccc3SC)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C33H36N4O4S/c1-3-19-35-23-32(40)36-28(20-25-13-16-27(38)17-14-25)33(41)34(21-26-11-7-8-12-29(26)42-2)22-30(36)37(35)31(39)18-15-24-9-5-4-6-10-24/h3-14,16-17,28,30,38H,1,15,18-23H2,2H3/t28-,30-/m0/s1
• InChIKey: HVRYSPRXZDHHIQ-JDXGNMNLSA-N
• XLogP: 4.10
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.74
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The IUPAC name of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 147855768) is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

What is the SMILES notation for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The canonical SMILES for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3ccccc3SC)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

The InChIKey is HVRYSPRXZDHHIQ-JDXGNMNLSA-N. The full InChI is InChI=1S/C33H36N4O4S/c1-3-19-35-23-32(40)36-28(20-25-13-16-27(38)17-14-25)33(41)34(21-26-11-7-8-12-29(26)42-2)22-30(36)37(35)31(39)18-15-24-9-5-4-6-10-24/h3-14,16-17,28,30,38H,1,15,18-23H2,2H3/t28-,30-/m0/s1.

What are the key properties of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?

(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 584.74 g/mol, XLogP of 4.10, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[(2-methylsulfanylphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 147855768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).