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

C34H37IN4O6 — CID 157109595

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

(6S,9aS)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 157109595) has the molecular formula C34H37IN4O6 and a molecular weight of 724.60 g/mol. Its IUPAC name is (6S,9aS)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-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)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
• PubChem CID: 157109595
• Molecular Formula: C34H37IN4O6
• Molecular Weight: 724.60 g/mol
• Exact Mass: 724.18
• IUPAC Name: (6S,9aS)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-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(Cc3cccc(OC)c3OC)C[C@@H]2N1C(=O)CCc1ccc(I)cc1
• InChI: InChI=1S/C34H37IN4O6/c1-4-18-37-22-32(42)38-28(19-24-10-15-27(40)16-11-24)34(43)36(20-25-6-5-7-29(44-2)33(25)45-3)21-30(38)39(37)31(41)17-12-23-8-13-26(35)14-9-23/h4-11,13-16,28,30,40H,1,12,17-22H2,2-3H3/t28-,30-/m0/s1
• InChIKey: AGRQPUWZTDLGRU-JDXGNMNLSA-N
• XLogP: 4.00
• TPSA: 102.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.60
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-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)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 157109595) is (6S,9aS)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-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)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-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)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-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(Cc3cccc(OC)c3OC)C[C@@H]2N1C(=O)CCc1ccc(I)cc1.

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

The InChIKey is AGRQPUWZTDLGRU-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H37IN4O6/c1-4-18-37-22-32(42)38-28(19-24-10-15-27(40)16-11-24)34(43)36(20-25-6-5-7-29(44-2)33(25)45-3)21-30(38)39(37)31(41)17-12-23-8-13-26(35)14-9-23/h4-11,13-16,28,30,40H,1,12,17-22H2,2-3H3/t28-,30-/m0/s1.

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

(6S,9aS)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 724.60 g/mol, XLogP of 4.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[(2,3-dimethoxyphenyl)methyl]-6-[(4-hydroxyphenyl)methyl]-1-[3-(4-iodophenyl)propanoyl]-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 157109595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).