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

C28H33N5O4 — CID 58888271

About (6S,9aS)-N,6-dibenzyl-8-(3-methoxypropyl)-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-(3-methoxypropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58888271) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is (6S,9aS)-N,6-dibenzyl-8-(3-methoxypropyl)-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-(3-methoxypropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58888271
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: (6S,9aS)-N,6-dibenzyl-8-(3-methoxypropyl)-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(CCCOC)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C28H33N5O4/c1-3-15-31-21-26(34)32-24(18-22-11-6-4-7-12-22)27(35)30(16-10-17-37-2)20-25(32)33(31)28(36)29-19-23-13-8-5-9-14-23/h1,4-9,11-14,24-25H,10,15-21H2,2H3,(H,29,36)/t24-,25-/m0/s1
• InChIKey: NTSYCEMCMZGJMX-DQEYMECFSA-N
• XLogP: 1.71
• TPSA: 85.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-methoxypropyl)-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-(3-methoxypropyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58888271) is (6S,9aS)-N,6-dibenzyl-8-(3-methoxypropyl)-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-(3-methoxypropyl)-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-(3-methoxypropyl)-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(CCCOC)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is NTSYCEMCMZGJMX-DQEYMECFSA-N. The full InChI is InChI=1S/C28H33N5O4/c1-3-15-31-21-26(34)32-24(18-22-11-6-4-7-12-22)27(35)30(16-10-17-37-2)20-25(32)33(31)28(36)29-19-23-13-8-5-9-14-23/h1,4-9,11-14,24-25H,10,15-21H2,2H3,(H,29,36)/t24-,25-/m0/s1.

What are the key properties of (6S,9aS)-N,6-dibenzyl-8-(3-methoxypropyl)-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-(3-methoxypropyl)-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 503.60 g/mol, XLogP of 1.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N,6-dibenzyl-8-(3-methoxypropyl)-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 58888271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).