(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

C25H35F9N4O8 — CID 155836503

About (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155836503) has the molecular formula C25H35F9N4O8 and a molecular weight of 690.56 g/mol. Its IUPAC name is (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155836503
• Molecular Formula: C25H35F9N4O8
• Molecular Weight: 690.56 g/mol
• Exact Mass: 690.23
• IUPAC Name: (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1CC[C@@H]2O[C@@H](COCCN3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H32N4O2.3C2HF3O2/c1-21-11-7-20-19(21)14-23-10-6-18-17(23)5-4-16(25-18)15-24-13-12-22-8-2-3-9-22;3*3-2(4,5)1(6)7/h7,11,16-18H,2-6,8-10,12-15H2,1H3;3*(H,6,7)/t16-,17+,18+;;;/m1.../s1
• InChIKey: FCWZGANDAJGWRI-MXQDYKHVSA-N
• XLogP: 3.55
• TPSA: 154.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.56
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 155836503) is (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1CC[C@@H]2O[C@@H](COCCN3CCCC3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is FCWZGANDAJGWRI-MXQDYKHVSA-N. The full InChI is InChI=1S/C19H32N4O2.3C2HF3O2/c1-21-11-7-20-19(21)14-23-10-6-18-17(23)5-4-16(25-18)15-24-13-12-22-8-2-3-9-22;3*3-2(4,5)1(6)7/h7,11,16-18H,2-6,8-10,12-15H2,1H3;3*(H,6,7)/t16-,17+,18+;;;/m1.../s1.

What are the key properties of (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?

(3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 690.56 g/mol, XLogP of 3.55, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,5R,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(2-pyrrolidin-1-ylethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155836503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).