(6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C30H37N5O3 — CID 58889636

About (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58889636) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58889636
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C#CCN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(CCCCCC)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H37N5O3/c1-3-5-6-13-19-32-22-27-34(26(29(32)37)20-24-14-9-7-10-15-24)28(36)23-33(18-4-2)35(27)30(38)31-21-25-16-11-8-12-17-25/h2,7-12,14-17,26-27H,3,5-6,13,18-23H2,1H3,(H,31,38)/t26-,27-/m0/s1
• InChIKey: LAPVZQZQZIKVBT-SVBPBHIXSA-N
• XLogP: 3.25
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889636) is (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C#CCN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(CCCCCC)C[C@@H]2N1C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is LAPVZQZQZIKVBT-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-3-5-6-13-19-32-22-27-34(26(29(32)37)20-24-14-9-7-10-15-24)28(36)23-33(18-4-2)35(27)30(38)31-21-25-16-11-8-12-17-25/h2,7-12,14-17,26-27H,3,5-6,13,18-23H2,1H3,(H,31,38)/t26-,27-/m0/s1.

What are the key properties of (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

(6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 515.66 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N,6-dibenzyl-8-hexyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58889636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).