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

C31H35N5O4 — CID 58888812

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

(6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888812) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is (6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58888812
• Molecular Formula: C31H35N5O4
• Molecular Weight: 541.65 g/mol
• Exact Mass: 541.27
• IUPAC Name: (6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: COc1ccc(CNC(=O)N2[C@H]3CN([C@H](C)c4ccccc4)C(=O)[C@H](Cc4ccccc4)N3C(=O)CN2C)cc1
• InChI: InChI=1S/C31H35N5O4/c1-22(25-12-8-5-9-13-25)34-20-28-35(27(30(34)38)18-23-10-6-4-7-11-23)29(37)21-33(2)36(28)31(39)32-19-24-14-16-26(40-3)17-15-24/h4-17,22,27-28H,18-21H2,1-3H3,(H,32,39)/t22-,27+,28+/m1/s1
• InChIKey: NWECPOIRFQMUOR-WWEDSPNTSA-N
• XLogP: 3.44
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888812) is (6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is COc1ccc(CNC(=O)N2[C@H]3CN([C@H](C)c4ccccc4)C(=O)[C@H](Cc4ccccc4)N3C(=O)CN2C)cc1.

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

The InChIKey is NWECPOIRFQMUOR-WWEDSPNTSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-22(25-12-8-5-9-13-25)34-20-28-35(27(30(34)38)18-23-10-6-4-7-11-23)29(37)21-33(2)36(28)31(39)32-19-24-14-16-26(40-3)17-15-24/h4-17,22,27-28H,18-21H2,1-3H3,(H,32,39)/t22-,27+,28+/m1/s1.

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

(6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-6-benzyl-N-[(4-methoxyphenyl)methyl]-2-methyl-4,7-dioxo-8-[(1R)-1-phenylethyl]-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58888812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).