N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C35H42N6O6 — CID 87451195

About N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 87451195) has the molecular formula C35H42N6O6 and a molecular weight of 642.76 g/mol. Its IUPAC name is N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 87451195
• Molecular Formula: C35H42N6O6
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.32
• IUPAC Name: N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CCCCCN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)NOC)c3)CC2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C35H42N6O6/c1-3-4-8-18-39-24-32(43)40-30(20-25-14-16-29(42)17-15-25)34(45)38(22-27-12-9-13-28(19-27)33(44)37-47-2)23-31(40)41(39)35(46)36-21-26-10-6-5-7-11-26/h5-7,9-17,19,30-31,42H,3-4,8,18,20-24H2,1-2H3,(H,36,46)(H,37,44)
• InChIKey: NLLBQSQEASFUKF-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 134.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 87451195) is N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCCCN1CC(=O)N2C(Cc3ccc(O)cc3)C(=O)N(Cc3cccc(C(=O)NOC)c3)CC2N1C(=O)NCc1ccccc1.

What is the InChIKey of N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is NLLBQSQEASFUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O6/c1-3-4-8-18-39-24-32(43)40-30(20-25-14-16-29(42)17-15-25)34(45)38(22-27-12-9-13-28(19-27)33(44)37-47-2)23-31(40)41(39)35(46)36-21-26-10-6-5-7-11-26/h5-7,9-17,19,30-31,42H,3-4,8,18,20-24H2,1-2H3,(H,36,46)(H,37,44).

What are the key properties of N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 3.42, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-6-[(4-hydroxyphenyl)methyl]-8-[[3-(methoxycarbamoyl)phenyl]methyl]-4,7-dioxo-2-pentyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 87451195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).