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

C30H28ClN5O3 — CID 58889497

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

(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 58889497) has the molecular formula C30H28ClN5O3 and a molecular weight of 542.04 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-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-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 58889497
• Molecular Formula: C30H28ClN5O3
• Molecular Weight: 542.04 g/mol
• Exact Mass: 541.19
• IUPAC Name: (6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-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](c3ccccc3)C(=O)N(Cc3cccc(Cl)c3)C[C@@H]2N1C(=O)NCc1ccccc1
• InChI: InChI=1S/C30H28ClN5O3/c1-2-16-34-21-27(37)35-26(36(34)30(39)32-18-22-10-5-3-6-11-22)20-33(19-23-12-9-15-25(31)17-23)29(38)28(35)24-13-7-4-8-14-24/h1,3-15,17,26,28H,16,18-21H2,(H,32,39)/t26-,28-/m0/s1
• InChIKey: RHZWWBKKUJGQNK-XCZPVHLTSA-N
• XLogP: 3.65
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.04
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-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-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 58889497) is (6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-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-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-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-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-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](c3ccccc3)C(=O)N(Cc3cccc(Cl)c3)C[C@@H]2N1C(=O)NCc1ccccc1.

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

The InChIKey is RHZWWBKKUJGQNK-XCZPVHLTSA-N. The full InChI is InChI=1S/C30H28ClN5O3/c1-2-16-34-21-27(37)35-26(36(34)30(39)32-18-22-10-5-3-6-11-22)20-33(19-23-12-9-15-25(31)17-23)29(38)28(35)24-13-7-4-8-14-24/h1,3-15,17,26,28H,16,18-21H2,(H,32,39)/t26-,28-/m0/s1.

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

(6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 542.04 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-[(3-chlorophenyl)methyl]-4,7-dioxo-6-phenyl-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 58889497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).