(6S,9aS)-8-[[3-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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

C48H50N8O6 — CID 158416781

About (6S,9aS)-8-[[3-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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 158416781) has the molecular formula C48H50N8O6 and a molecular weight of 834.98 g/mol. Its IUPAC name is (6S,9aS)-8-[[3-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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: 158416781
• Molecular Formula: C48H50N8O6
• Molecular Weight: 834.98 g/mol
• Exact Mass: 834.39
• IUPAC Name: (6S,9aS)-8-[[3-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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(C(=O)N5CCC(c6cc(-c7ccco7)n[nH]6)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C48H50N8O6/c1-3-22-54-31-45(59)55-41(26-33-14-17-36(57)18-15-33)48(61)53(30-43(55)56(54)44(58)19-16-32-9-5-4-6-10-32)28-35-11-7-12-37-38(29-51(2)46(35)37)47(60)52-23-20-34(21-24-52)39-27-40(50-49-39)42-13-8-25-62-42/h3-15,17-18,25,27,29,34,41,43,57H,1,16,19-24,26,28,30-31H2,2H3,(H,49,50)/t41-,43-/m0/s1
• InChIKey: GZZNHRRELBUFAH-LFCBDPIKSA-N
• XLogP: 5.87
• TPSA: 151.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.98
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
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-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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 158416781) is (6S,9aS)-8-[[3-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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(C(=O)N5CCC(c6cc(-c7ccco7)n[nH]6)CC5)cn(C)c34)C[C@@H]2N1C(=O)CCc1ccccc1.

What is the InChIKey of (6S,9aS)-8-[[3-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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 GZZNHRRELBUFAH-LFCBDPIKSA-N. The full InChI is InChI=1S/C48H50N8O6/c1-3-22-54-31-45(59)55-41(26-33-14-17-36(57)18-15-33)48(61)53(30-43(55)56(54)44(58)19-16-32-9-5-4-6-10-32)28-35-11-7-12-37-38(29-51(2)46(35)37)47(60)52-23-20-34(21-24-52)39-27-40(50-49-39)42-13-8-25-62-42/h3-15,17-18,25,27,29,34,41,43,57H,1,16,19-24,26,28,30-31H2,2H3,(H,49,50)/t41-,43-/m0/s1.

What are the key properties of (6S,9aS)-8-[[3-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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 834.98 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-[[3-[4-[3-(furan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-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 158416781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).