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

C27H33Cl2N5O4 — CID 58888196

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

(6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888196) has the molecular formula C27H33Cl2N5O4 and a molecular weight of 562.50 g/mol. Its IUPAC name is (6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58888196
• Molecular Formula: C27H33Cl2N5O4
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.19
• IUPAC Name: (6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CCC(C)[C@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1
• InChI: InChI=1S/C27H33Cl2N5O4/c1-5-17(2)25-26(36)32(14-19-8-9-20(28)12-22(19)29)15-23-33(25)24(35)16-31(3)34(23)27(37)30-13-18-6-10-21(38-4)11-7-18/h6-12,17,23,25H,5,13-16H2,1-4H3,(H,30,37)/t17?,23-,25-/m0/s1
• InChIKey: LLIPWRIXVUJNNK-FVLVVDFOSA-N
• XLogP: 3.99
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888196) is (6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-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)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCC(C)[C@H]1C(=O)N(Cc2ccc(Cl)cc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1.

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

The InChIKey is LLIPWRIXVUJNNK-FVLVVDFOSA-N. The full InChI is InChI=1S/C27H33Cl2N5O4/c1-5-17(2)25-26(36)32(14-19-8-9-20(28)12-22(19)29)15-23-33(25)24(35)16-31(3)34(23)27(37)30-13-18-6-10-21(38-4)11-7-18/h6-12,17,23,25H,5,13-16H2,1-4H3,(H,30,37)/t17?,23-,25-/m0/s1.

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

(6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 562.50 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-butan-2-yl-8-[(2,4-dichlorophenyl)methyl]-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).