7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide

C41H49N7O5 — CID 159276680

About 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide

7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide (PubChem CID 159276680) has the molecular formula C41H49N7O5 and a molecular weight of 719.89 g/mol. Its IUPAC name is 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide.

Molecular Properties

• Compound Name: 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide
• PubChem CID: 159276680
• Molecular Formula: C41H49N7O5
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.38
• IUPAC Name: 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCN(C)C)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C41H49N7O5/c1-6-21-46-28-38(51)47-35(24-30-15-18-32(49)19-16-30)41(53)45(27-36(47)48(46)37(50)20-17-29-11-8-7-9-12-29)25-31-13-10-14-33-34(26-44(5)39(31)33)40(52)43(4)23-22-42(2)3/h6-16,18-19,26,35-36,49H,1,17,20-25,27-28H2,2-5H3/t35-,36-/m0/s1
• InChIKey: KYJWYWSMPAMNGJ-ZPGRZCPFSA-N
• XLogP: 3.50
• TPSA: 112.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
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 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide?

The IUPAC name of 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide (CID 159276680) is 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide.

What is the SMILES notation for 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide?

The canonical SMILES for 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCN(C)C)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide?

The InChIKey is KYJWYWSMPAMNGJ-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H49N7O5/c1-6-21-46-28-38(51)47-35(24-30-15-18-32(49)19-16-30)41(53)45(27-36(47)48(46)37(50)20-17-29-11-8-7-9-12-29)25-31-13-10-14-33-34(26-44(5)39(31)33)40(52)43(4)23-22-42(2)3/h6-16,18-19,26,35-36,49H,1,17,20-25,27-28H2,2-5H3/t35-,36-/m0/s1.

What are the key properties of 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide?

7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide has a molecular weight of 719.89 g/mol, XLogP of 3.50, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-8-yl]methyl]-N-[2-(dimethylamino)ethyl]-N,1-dimethylindole-3-carboxamide is sourced from PubChem (CID 159276680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).