(3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)

C22H29F9N4O8 — CID 155853235

About (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155853235) has the molecular formula C22H29F9N4O8 and a molecular weight of 648.48 g/mol. Its IUPAC name is (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 155853235
• Molecular Formula: C22H29F9N4O8
• Molecular Weight: 648.48 g/mol
• Exact Mass: 648.18
• IUPAC Name: (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)
• SMILES: Cn1ccnc1CN1C[C@@H]2COC[C@@H](N3CCOCC3)[C@@H]2C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H26N4O2.3C2HF3O2/c1-18-3-2-17-16(18)10-19-8-13-11-22-12-15(14(13)9-19)20-4-6-21-7-5-20;3*3-2(4,5)1(6)7/h2-3,13-15H,4-12H2,1H3;3*(H,6,7)/t13-,14-,15-;;;/m1.../s1
• InChIKey: QMIMCYDKXIXWEI-NDBSIZBTSA-N
• XLogP: 2.10
• TPSA: 154.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.48
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 155853235) is (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) is Cn1ccnc1CN1C[C@@H]2COC[C@@H](N3CCOCC3)[C@@H]2C1.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 (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is QMIMCYDKXIXWEI-NDBSIZBTSA-N. The full InChI is InChI=1S/C16H26N4O2.3C2HF3O2/c1-18-3-2-17-16(18)10-19-8-13-11-22-12-15(14(13)9-19)20-4-6-21-7-5-20;3*3-2(4,5)1(6)7/h2-3,13-15H,4-12H2,1H3;3*(H,6,7)/t13-,14-,15-;;;/m1.../s1.

What are the key properties of (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid)?

(3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 648.48 g/mol, XLogP of 2.10, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7S,7aS)-2-[(1-methylimidazol-2-yl)methyl]-7-morpholin-4-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).