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

C33H36N4O4 — CID 123637052

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

(6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 123637052) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is (6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
• PubChem CID: 123637052
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: (6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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](CN([C@H](C)c3ccccc3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C33H36N4O4/c1-3-20-34-23-32(40)36-29(21-26-14-17-28(38)18-15-26)33(41)35(24(2)27-12-8-5-9-13-27)22-30(36)37(34)31(39)19-16-25-10-6-4-7-11-25/h3-15,17-18,24,29-30,38H,1,16,19-23H2,2H3/t24-,29+,30-/m1/s1
• InChIKey: JOENEESJZQYRSG-NRSKXHDUSA-N
• XLogP: 3.94
• TPSA: 84.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 123637052) is (6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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](CN([C@H](C)c3ccccc3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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 JOENEESJZQYRSG-NRSKXHDUSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-3-20-34-23-32(40)36-29(21-26-14-17-28(38)18-15-26)33(41)35(24(2)27-12-8-5-9-13-27)22-30(36)37(34)31(39)19-16-25-10-6-4-7-11-25/h3-15,17-18,24,29-30,38H,1,16,19-23H2,2H3/t24-,29+,30-/m1/s1.

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

(6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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 552.68 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aR)-6-[(4-hydroxyphenyl)methyl]-8-[(1R)-1-phenylethyl]-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 123637052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).