3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide

C49H47N7O6 — CID 159363116

About 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide

3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide (PubChem CID 159363116) has the molecular formula C49H47N7O6 and a molecular weight of 829.96 g/mol. Its IUPAC name is 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide.

Molecular Properties

• Compound Name: 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide
• PubChem CID: 159363116
• Molecular Formula: C49H47N7O6
• Molecular Weight: 829.96 g/mol
• Exact Mass: 829.36
• IUPAC Name: 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(=O)Nc6cccc(C(N)=O)c6)cc5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C49H47N7O6/c1-3-25-54-31-45(59)55-42(26-33-15-22-39(57)23-16-33)49(62)53(30-43(55)56(54)44(58)24-17-32-9-5-4-6-10-32)28-37-12-8-14-40-41(29-52(2)46(37)40)34-18-20-35(21-19-34)48(61)51-38-13-7-11-36(27-38)47(50)60/h3-16,18-23,27,29,42-43,57H,1,17,24-26,28,30-31H2,2H3,(H2,50,60)(H,51,61)/t42-,43-/m0/s1
• InChIKey: LIUBUYDUMGJABN-MJPWBCPGSA-N
• XLogP: 5.89
• TPSA: 161.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.96
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
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 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide?

The IUPAC name of 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide (CID 159363116) is 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide.

What is the SMILES notation for 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide?

The canonical SMILES for 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(-c5ccc(C(=O)Nc6cccc(C(N)=O)c6)cc5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide?

The InChIKey is LIUBUYDUMGJABN-MJPWBCPGSA-N. The full InChI is InChI=1S/C49H47N7O6/c1-3-25-54-31-45(59)55-42(26-33-15-22-39(57)23-16-33)49(62)53(30-43(55)56(54)44(58)24-17-32-9-5-4-6-10-32)28-37-12-8-14-40-41(29-52(2)46(37)40)34-18-20-35(21-19-34)48(61)51-38-13-7-11-36(27-38)47(50)60/h3-16,18-23,27,29,42-43,57H,1,17,24-26,28,30-31H2,2H3,(H2,50,60)(H,51,61)/t42-,43-/m0/s1.

What are the key properties of 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide?

3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide has a molecular weight of 829.96 g/mol, XLogP of 5.89, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[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]-1-methylindol-3-yl]benzoyl]amino]benzamide is sourced from PubChem (CID 159363116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).