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

C28H49N5O3 — CID 142956181

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

(6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane (PubChem CID 142956181) has the molecular formula C28H49N5O3 and a molecular weight of 503.73 g/mol. Its IUPAC name is (6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane.

Molecular Properties

• Compound Name: (6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
• PubChem CID: 142956181
• Molecular Formula: C28H49N5O3
• Molecular Weight: 503.73 g/mol
• Exact Mass: 503.38
• IUPAC Name: (6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane
• SMILES: CC.CC.CCCCN1CC2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](CC(C)C)C1=O
• InChI: InChI=1S/C24H37N5O3.2C2H6/c1-5-7-13-26-16-21-28(20(23(26)31)14-18(3)4)22(30)17-27(6-2)29(21)24(32)25-15-19-11-9-8-10-12-19;2*1-2/h8-12,18,20-21H,5-7,13-17H2,1-4H3,(H,25,32);2*1-2H3/t20-,21?;;/m0../s1
• InChIKey: ABUNMMWBCFQBDM-OAQMNXJYSA-N
• XLogP: 4.71
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.73
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane (CID 142956181) is (6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane.

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

The canonical SMILES for (6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane is CC.CC.CCCCN1CC2N(C(=O)CN(CC)N2C(=O)NCc2ccccc2)[C@@H](CC(C)C)C1=O.

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

The InChIKey is ABUNMMWBCFQBDM-OAQMNXJYSA-N. The full InChI is InChI=1S/C24H37N5O3.2C2H6/c1-5-7-13-26-16-21-28(20(23(26)31)14-18(3)4)22(30)17-27(6-2)29(21)24(32)25-15-19-11-9-8-10-12-19;2*1-2/h8-12,18,20-21H,5-7,13-17H2,1-4H3,(H,25,32);2*1-2H3/t20-,21?;;/m0../s1.

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

(6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane has a molecular weight of 503.73 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzyl-8-butyl-2-ethyl-6-(2-methylpropyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide;ethane is sourced from PubChem (CID 142956181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).