2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

C21H29N5O6 — CID 58887905

About 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid

2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (PubChem CID 58887905) has the molecular formula C21H29N5O6 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• PubChem CID: 58887905
• Molecular Formula: C21H29N5O6
• Molecular Weight: 447.49 g/mol
• Exact Mass: 447.21
• IUPAC Name: 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid
• SMILES: COCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](CC(=O)O)C1=O
• InChI: InChI=1S/C21H29N5O6/c1-23-14-18(27)25-16(11-19(28)29)20(30)24(9-6-10-32-2)13-17(25)26(23)21(31)22-12-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-14H2,1-2H3,(H,22,31)(H,28,29)/t16-,17-/m0/s1
• InChIKey: HNPFQYXYZPGUHM-IRXDYDNUSA-N
• XLogP: -0.06
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

The IUPAC name of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid (CID 58887905) is 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid.

What is the SMILES notation for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

The canonical SMILES for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is COCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](CC(=O)O)C1=O.

What is the InChIKey of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

The InChIKey is HNPFQYXYZPGUHM-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29N5O6/c1-23-14-18(27)25-16(11-19(28)29)20(30)24(9-6-10-32-2)13-17(25)26(23)21(31)22-12-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-14H2,1-2H3,(H,22,31)(H,28,29)/t16-,17-/m0/s1.

What are the key properties of 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid?

2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid has a molecular weight of 447.49 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6S,9aS)-1-(benzylcarbamoyl)-8-(3-methoxypropyl)-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]acetic acid is sourced from PubChem (CID 58887905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).