(6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C27H33Cl2N5O3 — CID 70640870

About (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 70640870) has the molecular formula C27H33Cl2N5O3 and a molecular weight of 546.50 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 70640870
• Molecular Formula: C27H33Cl2N5O3
• Molecular Weight: 546.50 g/mol
• Exact Mass: 545.20
• IUPAC Name: (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CCCC[C@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H33Cl2N5O3/c1-3-5-11-23-26(36)31(16-20-12-13-21(28)14-22(20)29)17-24-33(23)25(35)18-32(4-2)34(24)27(37)30-15-19-9-7-6-8-10-19/h6-10,12-14,23-24H,3-5,11,15-18H2,1-2H3,(H,30,37)/t23-,24-/m0/s1
• InChIKey: SBMGIAWOZGQIGJ-ZEQRLZLVSA-N
• XLogP: 4.51
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 70640870) is (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCC[C@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is SBMGIAWOZGQIGJ-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H33Cl2N5O3/c1-3-5-11-23-26(36)31(16-20-12-13-21(28)14-22(20)29)17-24-33(23)25(35)18-32(4-2)34(24)27(37)30-15-19-9-7-6-8-10-19/h6-10,12-14,23-24H,3-5,11,15-18H2,1-2H3,(H,30,37)/t23-,24-/m0/s1.

What are the key properties of (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 546.50 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-6-butyl-8-[(2,4-dichlorophenyl)methyl]-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 70640870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).