(6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

C30H41FN6O3 — CID 71218924

About (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

(6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (PubChem CID 71218924) has the molecular formula C30H41FN6O3 and a molecular weight of 552.70 g/mol. Its IUPAC name is (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

Molecular Properties

• Compound Name: (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• PubChem CID: 71218924
• Molecular Formula: C30H41FN6O3
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.32
• IUPAC Name: (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
• SMILES: CCCN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(CCCCCCN)C[C@@H]2N1C(=O)NCc1ccc(F)cc1
• InChI: InChI=1S/C30H41FN6O3/c1-2-17-35-22-28(38)36-26(19-23-10-6-5-7-11-23)29(39)34(18-9-4-3-8-16-32)21-27(36)37(35)30(40)33-20-24-12-14-25(31)15-13-24/h5-7,10-15,26-27H,2-4,8-9,16-22,32H2,1H3,(H,33,40)/t26-,27-/m0/s1
• InChIKey: CRTQHSMYJHPXLW-SVBPBHIXSA-N
• XLogP: 3.11
• TPSA: 102.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide (CID 71218924) is (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide.

What is the SMILES notation for (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide?

The canonical SMILES for (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is CCCN1CC(=O)N2[C@@H](Cc3ccccc3)C(=O)N(CCCCCCN)C[C@@H]2N1C(=O)NCc1ccc(F)cc1.

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

The InChIKey is CRTQHSMYJHPXLW-SVBPBHIXSA-N. The full InChI is InChI=1S/C30H41FN6O3/c1-2-17-35-22-28(38)36-26(19-23-10-6-5-7-11-23)29(39)34(18-9-4-3-8-16-32)21-27(36)37(35)30(40)33-20-24-12-14-25(31)15-13-24/h5-7,10-15,26-27H,2-4,8-9,16-22,32H2,1H3,(H,33,40)/t26-,27-/m0/s1.

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

(6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide has a molecular weight of 552.70 g/mol, XLogP of 3.11, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9aS)-8-(6-aminohexyl)-6-benzyl-N-[(4-fluorophenyl)methyl]-4,7-dioxo-2-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide is sourced from PubChem (CID 71218924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).