(6S)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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

C40H50N8O4 — CID 159478146

About (6S)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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 159478146) has the molecular formula C40H50N8O4 and a molecular weight of 706.89 g/mol. Its IUPAC name is (6S)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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: 159478146
• Molecular Formula: C40H50N8O4
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.40
• IUPAC Name: (6S)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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)N2C(CN(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C40H50N8O4/c1-3-19-46-29-39(51)47-35(24-31-13-16-34(49)17-14-31)40(52)45(28-37(47)48(46)38(50)18-15-30-9-6-5-7-10-30)25-32-11-8-12-36(41-32)44-26-33(27-44)43-22-20-42(4-2)21-23-43/h3,5-14,16-17,33,35,37,49H,1,4,15,18-29H2,2H3/t35-,37?/m0/s1
• InChIKey: NMFCRKCRDZQZKK-FXGUBZCASA-N
• XLogP: 2.60
• TPSA: 107.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	2.60
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)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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 159478146) is (6S)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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)N2C(CN(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C(=O)[C@@H]2Cc2ccc(O)cc2)N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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 NMFCRKCRDZQZKK-FXGUBZCASA-N. The full InChI is InChI=1S/C40H50N8O4/c1-3-19-46-29-39(51)47-35(24-31-13-16-34(49)17-14-31)40(52)45(28-37(47)48(46)38(50)18-15-30-9-6-5-7-10-30)25-32-11-8-12-36(41-32)44-26-33(27-44)43-22-20-42(4-2)21-23-43/h3,5-14,16-17,33,35,37,49H,1,4,15,18-29H2,2H3/t35-,37?/m0/s1.

What are the key properties of (6S)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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 706.89 g/mol, XLogP of 2.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]-2-pyridinyl]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 159478146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).