(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

C27H33F3N2O — CID 59383343

About (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (PubChem CID 59383343) has the molecular formula C27H33F3N2O and a molecular weight of 458.57 g/mol. Its IUPAC name is (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
• PubChem CID: 59383343
• Molecular Formula: C27H33F3N2O
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.25
• IUPAC Name: (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
• SMILES: FC(F)(F)c1cccc([C@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
• InChI: InChI=1S/C27H33F3N2O/c28-27(29,30)21-8-4-7-20(17-21)25-19-32-15-5-9-26(32)24-18-22(10-11-23(24)25)33-16-6-14-31-12-2-1-3-13-31/h4,7-8,10-11,17-18,25-26H,1-3,5-6,9,12-16,19H2/t25-,26+/m1/s1
• InChIKey: VKNVUSIACZZCCO-FTJBHMTQSA-N
• XLogP: 6.24
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?

The IUPAC name of (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (CID 59383343) is (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

What is the SMILES notation for (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?

The canonical SMILES for (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is FC(F)(F)c1cccc([C@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)c1.

What is the InChIKey of (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?

The InChIKey is VKNVUSIACZZCCO-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H33F3N2O/c28-27(29,30)21-8-4-7-20(17-21)25-19-32-15-5-9-26(32)24-18-22(10-11-23(24)25)33-16-6-14-31-12-2-1-3-13-31/h4,7-8,10-11,17-18,25-26H,1-3,5-6,9,12-16,19H2/t25-,26+/m1/s1.

What are the key properties of (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?

(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 458.57 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-[3-(trifluoromethyl)phenyl]-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 59383343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).