methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid

C38H41N4O6P — CID 160642429

About methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid

methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid (PubChem CID 160642429) has the molecular formula C38H41N4O6P and a molecular weight of 680.74 g/mol. Its IUPAC name is methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid.

Molecular Properties

• Compound Name: methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid
• PubChem CID: 160642429
• Molecular Formula: C38H41N4O6P
• Molecular Weight: 680.74 g/mol
• Exact Mass: 680.28
• IUPAC Name: methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid
• SMILES: C=CCN1CC(=O)N2C(Cc3ccc(OP(C)(=O)O)cc3)C(=O)N(Cc3cccc4ccccc34)C(C)C2N1C(=O)CCc1ccccc1
• InChI: InChI=1S/C38H41N4O6P/c1-4-23-39-26-36(44)41-34(24-29-17-20-32(21-18-29)48-49(3,46)47)38(45)40(25-31-15-10-14-30-13-8-9-16-33(30)31)27(2)37(41)42(39)35(43)22-19-28-11-6-5-7-12-28/h4-18,20-21,27,34,37H,1,19,22-26H2,2-3H3,(H,46,47)
• InChIKey: RJIVQNPFDYTGKZ-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.74
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid?

The IUPAC name of methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid (CID 160642429) is methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid.

What is the SMILES notation for methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid?

The canonical SMILES for methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid is C=CCN1CC(=O)N2C(Cc3ccc(OP(C)(=O)O)cc3)C(=O)N(Cc3cccc4ccccc34)C(C)C2N1C(=O)CCc1ccccc1.

What is the InChIKey of methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid?

The InChIKey is RJIVQNPFDYTGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N4O6P/c1-4-23-39-26-36(44)41-34(24-29-17-20-32(21-18-29)48-49(3,46)47)38(45)40(25-31-15-10-14-30-13-8-9-16-33(30)31)27(2)37(41)42(39)35(43)22-19-28-11-6-5-7-12-28/h4-18,20-21,27,34,37H,1,19,22-26H2,2-3H3,(H,46,47).

What are the key properties of methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid?

methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid has a molecular weight of 680.74 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[4-[[9-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-1-(3-phenylpropanoyl)-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]phenoxy]phosphinic acid is sourced from PubChem (CID 160642429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).