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

C27H34ClN5O4 — CID 58889074

About (6S,9aS)-6-butan-2-yl-8-[(2-chlorophenyl)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-chlorophenyl)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 58889074) has the molecular formula C27H34ClN5O4 and a molecular weight of 528.05 g/mol. Its IUPAC name is (6S,9aS)-6-butan-2-yl-8-[(2-chlorophenyl)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-chlorophenyl)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: 58889074
• Molecular Formula: C27H34ClN5O4
• Molecular Weight: 528.05 g/mol
• Exact Mass: 527.23
• IUPAC Name: (6S,9aS)-6-butan-2-yl-8-[(2-chlorophenyl)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(Cc2ccccc2Cl)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccc(OC)cc1
• InChI: InChI=1S/C27H34ClN5O4/c1-5-18(2)25-26(35)31(15-20-8-6-7-9-22(20)28)16-23-32(25)24(34)17-30(3)33(23)27(36)29-14-19-10-12-21(37-4)13-11-19/h6-13,18,23,25H,5,14-17H2,1-4H3,(H,29,36)/t18?,23-,25-/m0/s1
• InChIKey: BUPMCJQWDSNUFX-BOQFIEIISA-N
• XLogP: 3.33
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.05
LogP ≤ 5	3.33
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-chlorophenyl)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-chlorophenyl)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 58889074) is (6S,9aS)-6-butan-2-yl-8-[(2-chlorophenyl)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-chlorophenyl)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-chlorophenyl)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(Cc2ccccc2Cl)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-chlorophenyl)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 BUPMCJQWDSNUFX-BOQFIEIISA-N. The full InChI is InChI=1S/C27H34ClN5O4/c1-5-18(2)25-26(35)31(15-20-8-6-7-9-22(20)28)16-23-32(25)24(34)17-30(3)33(23)27(36)29-14-19-10-12-21(37-4)13-11-19/h6-13,18,23,25H,5,14-17H2,1-4H3,(H,29,36)/t18?,23-,25-/m0/s1.

What are the key properties of (6S,9aS)-6-butan-2-yl-8-[(2-chlorophenyl)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-chlorophenyl)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 528.05 g/mol, XLogP of 3.33, 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-chlorophenyl)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 58889074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).