(6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C27H35N5O3S — CID 143145957

About (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 143145957) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 143145957
• Molecular Formula: C27H35N5O3S
• Molecular Weight: 509.68 g/mol
• Exact Mass: 509.25
• IUPAC Name: (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: C=C(C)CC[C@H]1C(=O)N(CCc2cccs2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H35N5O3S/c1-4-30-19-25(33)31-23(13-12-20(2)3)26(34)29(15-14-22-11-8-16-36-22)18-24(31)32(30)27(35)28-17-21-9-6-5-7-10-21/h5-11,16,23-24H,2,4,12-15,17-19H2,1,3H3,(H,28,35)/t23-,24-/m0/s1
• InChIKey: ZJBUELITHLWURU-ZEQRLZLVSA-N
• XLogP: 3.47
• TPSA: 76.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.68
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 143145957) is (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is C=C(C)CC[C@H]1C(=O)N(CCc2cccs2)C[C@H]2N1C(=O)CN(CC)N2C(=O)NCc1ccccc1.

What is the InChIKey of (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The InChIKey is ZJBUELITHLWURU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-4-30-19-25(33)31-23(13-12-20(2)3)26(34)29(15-14-22-11-8-16-36-22)18-24(31)32(30)27(35)28-17-21-9-6-5-7-10-21/h5-11,16,23-24H,2,4,12-15,17-19H2,1,3H3,(H,28,35)/t23-,24-/m0/s1.

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

(6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 509.68 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-N-benzyl-2-ethyl-6-(3-methylbut-3-enyl)-4,7-dioxo-8-(2-thiophen-2-ylethyl)-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 143145957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).