2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid

C38H43N6O6P — CID 88871140

About 2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid

2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid (PubChem CID 88871140) has the molecular formula C38H43N6O6P and a molecular weight of 710.77 g/mol. Its IUPAC name is 2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid.

Molecular Properties

• Compound Name: 2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid
• PubChem CID: 88871140
• Molecular Formula: C38H43N6O6P
• Molecular Weight: 710.77 g/mol
• Exact Mass: 710.30
• IUPAC Name: 2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid
• SMILES: C=C(CP(=O)(O)OCC)Nc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN(C)N3C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C38H43N6O6P/c1-4-50-51(48,49)26-27(2)40-32-19-17-28(18-20-32)21-34-37(46)42(23-31-15-10-14-30-13-8-9-16-33(30)31)24-35-43(34)36(45)25-41(3)44(35)38(47)39-22-29-11-6-5-7-12-29/h5-20,34-35,40H,2,4,21-26H2,1,3H3,(H,39,47)(H,48,49)/t34-,35-/m0/s1
• InChIKey: SLTSXDCEVCOSPE-PXLJZGITSA-N
• XLogP: 5.17
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.77
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid (CID 88871140) is 2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid.

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

The canonical SMILES for 2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid is C=C(CP(=O)(O)OCC)Nc1ccc(C[C@H]2C(=O)N(Cc3cccc4ccccc34)C[C@H]3N2C(=O)CN(C)N3C(=O)NCc2ccccc2)cc1.

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

The InChIKey is SLTSXDCEVCOSPE-PXLJZGITSA-N. The full InChI is InChI=1S/C38H43N6O6P/c1-4-50-51(48,49)26-27(2)40-32-19-17-28(18-20-32)21-34-37(46)42(23-31-15-10-14-30-13-8-9-16-33(30)31)24-35-43(34)36(45)25-41(3)44(35)38(47)39-22-29-11-6-5-7-12-29/h5-20,34-35,40H,2,4,21-26H2,1,3H3,(H,39,47)(H,48,49)/t34-,35-/m0/s1.

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

2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid has a molecular weight of 710.77 g/mol, XLogP of 5.17, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(6S,9aS)-1-(benzylcarbamoyl)-2-methyl-8-(naphthalen-1-ylmethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]methyl]anilino]prop-2-enyl-ethoxyphosphinic acid is sourced from PubChem (CID 88871140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).