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

C41H47N7O7S — CID 149388274

About (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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 149388274) has the molecular formula C41H47N7O7S and a molecular weight of 781.94 g/mol. Its IUPAC name is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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: 149388274
• Molecular Formula: C41H47N7O7S
• Molecular Weight: 781.94 g/mol
• Exact Mass: 781.33
• IUPAC Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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(Cc3cccc4c(C(=O)N5CCN(S(C)(=O)=O)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C41H47N7O7S/c1-4-19-45-28-38(51)47-35(24-30-13-16-32(49)17-14-30)41(53)44(27-36(47)48(45)37(50)18-15-29-9-6-5-7-10-29)25-31-11-8-12-33-34(26-42(2)39(31)33)40(52)43-20-22-46(23-21-43)56(3,54)55/h4-14,16-17,26,35-36,49H,1,15,18-25,27-28H2,2-3H3/t35-,36-/m0/s1
• InChIKey: YNAIHYIVQIIJAL-ZPGRZCPFSA-N
• XLogP: 2.59
• TPSA: 147.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.94
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 149388274) is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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(Cc3cccc4c(C(=O)N5CCN(S(C)(=O)=O)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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 YNAIHYIVQIIJAL-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H47N7O7S/c1-4-19-45-28-38(51)47-35(24-30-13-16-32(49)17-14-30)41(53)44(27-36(47)48(45)37(50)18-15-29-9-6-5-7-10-29)25-31-11-8-12-33-34(26-42(2)39(31)33)40(52)43-20-22-46(23-21-43)56(3,54)55/h4-14,16-17,26,35-36,49H,1,15,18-25,27-28H2,2-3H3/t35-,36-/m0/s1.

What are the key properties of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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 781.94 g/mol, XLogP of 2.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[1-methyl-3-(4-methylsulfonylpiperazine-1-carbonyl)indol-7-yl]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 149388274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).