(7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

C19H28F6N4O6 — CID 155849667

About (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)

(7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849667) has the molecular formula C19H28F6N4O6 and a molecular weight of 522.44 g/mol. Its IUPAC name is (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155849667
• Molecular Formula: C19H28F6N4O6
• Molecular Weight: 522.44 g/mol
• Exact Mass: 522.19
• IUPAC Name: (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H26N4O2.2C2HF3O2/c1-17-4-3-16-15(17)12-18-5-6-19-11-14(9-13(19)10-18)21-8-7-20-2;2*3-2(4,5)1(6)7/h3-4,13-14H,5-12H2,1-2H3;2*(H,6,7)/t13-,14+;;/m0../s1
• InChIKey: RVNAUFHFAPVGSQ-WICJZZOFSA-N
• XLogP: 1.61
• TPSA: 117.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.44
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) (CID 155849667) is (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is COCCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CCN2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RVNAUFHFAPVGSQ-WICJZZOFSA-N. The full InChI is InChI=1S/C15H26N4O2.2C2HF3O2/c1-17-4-3-16-15(17)12-18-5-6-19-11-14(9-13(19)10-18)21-8-7-20-2;2*3-2(4,5)1(6)7/h3-4,13-14H,5-12H2,1-2H3;2*(H,6,7)/t13-,14+;;/m0../s1.

What are the key properties of (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid)?

(7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.44 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8aS)-7-(2-methoxyethoxy)-2-[(1-methylimidazol-2-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).