(3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C19H28F6N4O5 — CID 127023587

About (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023587) has the molecular formula C19H28F6N4O5 and a molecular weight of 506.44 g/mol. Its IUPAC name is (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023587
• Molecular Formula: C19H28F6N4O5
• Molecular Weight: 506.44 g/mol
• Exact Mass: 506.20
• IUPAC Name: (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCN1CC[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H26N4O.2C2HF3O2/c1-17-6-4-16-15(17)12-19-9-13-3-5-18(7-8-20-2)10-14(13)11-19;2*3-2(4,5)1(6)7/h4,6,13-14H,3,5,7-12H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1
• InChIKey: DVLNGBXEACUZFE-BQFBZIMZSA-N
• XLogP: 2.09
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.44
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 127023587) is (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is COCCN1CC[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is DVLNGBXEACUZFE-BQFBZIMZSA-N. The full InChI is InChI=1S/C15H26N4O.2C2HF3O2/c1-17-6-4-16-15(17)12-19-9-13-3-5-18(7-8-20-2)10-14(13)11-19;2*3-2(4,5)1(6)7/h4,6,13-14H,3,5,7-12H2,1-2H3;2*(H,6,7)/t13-,14+;;/m1../s1.

What are the key properties of (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 506.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aS)-5-(2-methoxyethyl)-2-[(1-methylimidazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).