(6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C22H34N6O4 — CID 143145394

About (6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145394) has the molecular formula C22H34N6O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is (6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143145394
• Molecular Formula: C22H34N6O4
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.26
• IUPAC Name: (6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CNCCC[C@H]1C(=O)N(CCOC)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H34N6O4/c1-23-11-7-10-18-21(30)26(12-13-32-3)15-19-27(18)20(29)16-25(2)28(19)22(31)24-14-17-8-5-4-6-9-17/h4-6,8-9,18-19,23H,7,10-16H2,1-3H3,(H,24,31)/t18-,19?/m0/s1
• InChIKey: NIRUTRTVYXAJCL-OYKVQYDMSA-N
• XLogP: 0.07
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145394) is (6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

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

The canonical SMILES for (6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CNCCC[C@H]1C(=O)N(CCOC)CC2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.

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

The InChIKey is NIRUTRTVYXAJCL-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H34N6O4/c1-23-11-7-10-18-21(30)26(12-13-32-3)15-19-27(18)20(29)16-25(2)28(19)22(31)24-14-17-8-5-4-6-9-17/h4-6,8-9,18-19,23H,7,10-16H2,1-3H3,(H,24,31)/t18-,19?/m0/s1.

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

(6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 446.55 g/mol, XLogP of 0.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzyl-8-(2-methoxyethyl)-2-methyl-6-[3-(methylamino)propyl]-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).