(6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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

C48H53N7O6 — CID 160890221

About (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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 160890221) has the molecular formula C48H53N7O6 and a molecular weight of 823.99 g/mol. Its IUPAC name is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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: 160890221
• Molecular Formula: C48H53N7O6
• Molecular Weight: 823.99 g/mol
• Exact Mass: 823.41
• IUPAC Name: (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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(Cc6cccc(OC)c6)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C48H53N7O6/c1-4-22-53-33-45(58)54-42(28-35-16-19-38(56)20-17-35)48(60)52(32-43(54)55(53)44(57)21-18-34-10-6-5-7-11-34)30-37-13-9-15-40-41(31-49(2)46(37)40)47(59)51-25-23-50(24-26-51)29-36-12-8-14-39(27-36)61-3/h4-17,19-20,27,31,42-43,56H,1,18,21-26,28-30,32-33H2,2-3H3/t42-,43-/m0/s1
• InChIKey: SOEAGLUEDRQBRS-MJPWBCPGSA-N
• XLogP: 4.84
• TPSA: 122.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	823.99
LogP ≤ 5	4.84
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-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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 160890221) is (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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(Cc6cccc(OC)c6)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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 SOEAGLUEDRQBRS-MJPWBCPGSA-N. The full InChI is InChI=1S/C48H53N7O6/c1-4-22-53-33-45(58)54-42(28-35-16-19-38(56)20-17-35)48(60)52(32-43(54)55(53)44(57)21-18-34-10-6-5-7-11-34)30-37-13-9-15-40-41(31-49(2)46(37)40)47(59)51-25-23-50(24-26-51)29-36-12-8-14-39(27-36)61-3/h4-17,19-20,27,31,42-43,56H,1,18,21-26,28-30,32-33H2,2-3H3/t42-,43-/m0/s1.

What are the key properties of (6S,9aS)-6-[(4-hydroxyphenyl)methyl]-8-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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 823.99 g/mol, XLogP of 4.84, 13 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-[[3-[4-[(3-methoxyphenyl)methyl]piperazine-1-carbonyl]-1-methylindol-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 160890221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).