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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide

C44H54N8O5 — CID 161438730

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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide (PubChem CID 161438730) has the molecular formula C44H54N8O5 and a molecular weight of 774.97 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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide
• PubChem CID: 161438730
• Molecular Formula: C44H54N8O5
• Molecular Weight: 774.97 g/mol
• Exact Mass: 774.42
• 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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide
• SMILES: C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCN5CCN(C)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C44H54N8O5/c1-5-20-50-31-41(55)51-38(27-33-14-17-35(53)18-15-33)44(57)49(30-39(51)52(50)40(54)19-16-32-10-7-6-8-11-32)28-34-12-9-13-36-37(29-47(4)42(34)36)43(56)46(3)23-26-48-24-21-45(2)22-25-48/h5-15,17-18,29,38-39,53H,1,16,19-28,30-31H2,2-4H3/t38-,39-/m0/s1
• InChIKey: VYZISSYJXOYZOT-YDAXCOIMSA-N
• XLogP: 3.19
• TPSA: 116.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.97
LogP ≤ 5	3.19
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 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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide (CID 161438730) 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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide is C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3)C(=O)N(Cc3cccc4c(C(=O)N(C)CCN5CCN(C)CC5)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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide?

The InChIKey is VYZISSYJXOYZOT-YDAXCOIMSA-N. The full InChI is InChI=1S/C44H54N8O5/c1-5-20-50-31-41(55)51-38(27-33-14-17-35(53)18-15-33)44(57)49(30-39(51)52(50)40(54)19-16-32-10-7-6-8-11-32)28-34-12-9-13-36-37(29-47(4)42(34)36)43(56)46(3)23-26-48-24-21-45(2)22-25-48/h5-15,17-18,29,38-39,53H,1,16,19-28,30-31H2,2-4H3/t38-,39-/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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide has a molecular weight of 774.97 g/mol, XLogP of 3.19, 13 rotatable bonds, 1 hydrogen bond donors, and 9 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,1-dimethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]indole-3-carboxamide is sourced from PubChem (CID 161438730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).