(6S,9aS)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C41H44N8O4 — CID 158516685

About (6S,9aS)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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 158516685) has the molecular formula C41H44N8O4 and a molecular weight of 712.86 g/mol. Its IUPAC name is (6S,9aS)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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: 158516685
• Molecular Formula: C41H44N8O4
• Molecular Weight: 712.86 g/mol
• Exact Mass: 712.35
• IUPAC Name: (6S,9aS)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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(-c5cnc(N(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C41H44N8O4/c1-5-20-47-27-38(52)48-35(21-29-14-17-32(50)18-15-29)40(53)46(26-36(48)49(47)37(51)19-16-28-10-7-6-8-11-28)24-30-12-9-13-33-34(25-45(4)39(30)33)31-22-42-41(43-23-31)44(2)3/h5-15,17-18,22-23,25,35-36,50H,1,16,19-21,24,26-27H2,2-4H3/t35-,36-/m0/s1
• InChIKey: HLSDFKWEAGPHKM-ZPGRZCPFSA-N
• XLogP: 4.39
• TPSA: 118.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	712.86
LogP ≤ 5	4.39
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)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)methyl]-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 158516685) is (6S,9aS)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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(-c5cnc(N(C)C)nc5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S,9aS)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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 HLSDFKWEAGPHKM-ZPGRZCPFSA-N. The full InChI is InChI=1S/C41H44N8O4/c1-5-20-47-27-38(52)48-35(21-29-14-17-32(50)18-15-29)40(53)46(26-36(48)49(47)37(51)19-16-28-10-7-6-8-11-28)24-30-12-9-13-33-34(25-45(4)39(30)33)31-22-42-41(43-23-31)44(2)3/h5-15,17-18,22-23,25,35-36,50H,1,16,19-21,24,26-27H2,2-4H3/t35-,36-/m0/s1.

What are the key properties of (6S,9aS)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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 712.86 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[[3-[2-(dimethylamino)pyrimidin-5-yl]-1-methylindol-7-yl]methyl]-6-[(4-hydroxyphenyl)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 158516685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).