(6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C25H35N5O4 — CID 143145354

About (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145354) has the molecular formula C25H35N5O4 and a molecular weight of 469.59 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143145354
• Molecular Formula: C25H35N5O4
• Molecular Weight: 469.59 g/mol
• Exact Mass: 469.27
• IUPAC Name: (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C/C=C(\O)C[C@H]1C(=O)N(C2CCCCC2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H35N5O4/c1-3-20(31)14-21-24(33)28(19-12-8-5-9-13-19)16-22-29(21)23(32)17-27(2)30(22)25(34)26-15-18-10-6-4-7-11-18/h3-4,6-7,10-11,19,21-22,31H,5,8-9,12-17H2,1-2H3,(H,26,34)/b20-3-/t21-,22-/m0/s1
• InChIKey: OTXSGBNAYVLMHP-REPGMEAKSA-N
• XLogP: 2.61
• TPSA: 96.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The IUPAC name of (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145354) is (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-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-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C/C=C(\O)C[C@H]1C(=O)N(C2CCCCC2)C[C@H]2N1C(=O)CN(C)N2C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is OTXSGBNAYVLMHP-REPGMEAKSA-N. The full InChI is InChI=1S/C25H35N5O4/c1-3-20(31)14-21-24(33)28(19-12-8-5-9-13-19)16-22-29(21)23(32)17-27(2)30(22)25(34)26-15-18-10-6-4-7-11-18/h3-4,6-7,10-11,19,21-22,31H,5,8-9,12-17H2,1-2H3,(H,26,34)/b20-3-/t21-,22-/m0/s1.

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

(6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).