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

C33H35N5O3S — CID 58889343

About (6S,9aS)-N,6-dibenzyl-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58889343) has the molecular formula C33H35N5O3S and a molecular weight of 581.74 g/mol. Its IUPAC name is (6S,9aS)-N,6-dibenzyl-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58889343
• Molecular Formula: C33H35N5O3S
• Molecular Weight: 581.74 g/mol
• Exact Mass: 581.25
• IUPAC Name: (6S,9aS)-N,6-dibenzyl-8-(2-benzylsulfanylethyl)-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(CCSCc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C33H35N5O3S/c1-2-18-36-24-31(39)37-29(21-26-12-6-3-7-13-26)32(40)35(19-20-42-25-28-16-10-5-11-17-28)23-30(37)38(36)33(41)34-22-27-14-8-4-9-15-27/h1,3-17,29-30H,18-25H2,(H,34,41)/t29-,30-/m0/s1
• InChIKey: IAGMWSXSBCLEAO-KYJUHHDHSA-N
• XLogP: 3.60
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.74
LogP ≤ 5	3.60
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-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889343) is (6S,9aS)-N,6-dibenzyl-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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(CCSCc3ccccc3)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is IAGMWSXSBCLEAO-KYJUHHDHSA-N. The full InChI is InChI=1S/C33H35N5O3S/c1-2-18-36-24-31(39)37-29(21-26-12-6-3-7-13-26)32(40)35(19-20-42-25-28-16-10-5-11-17-28)23-30(37)38(36)33(41)34-22-27-14-8-4-9-15-27/h1,3-17,29-30H,18-25H2,(H,34,41)/t29-,30-/m0/s1.

What are the key properties of (6S,9aS)-N,6-dibenzyl-8-(2-benzylsulfanylethyl)-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-(2-benzylsulfanylethyl)-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 581.74 g/mol, XLogP of 3.60, 10 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-(2-benzylsulfanylethyl)-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 58889343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).