4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile

C27H33N3O — CID 59383416

About 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile

4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile (PubChem CID 59383416) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
• PubChem CID: 59383416
• Molecular Formula: C27H33N3O
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.26
• IUPAC Name: 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
• SMILES: N#Cc1ccc([C@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1
• InChI: InChI=1S/C27H33N3O/c28-19-21-7-9-22(10-8-21)26-20-30-16-4-6-27(30)25-18-23(11-12-24(25)26)31-17-5-15-29-13-2-1-3-14-29/h7-12,18,26-27H,1-6,13-17,20H2/t26-,27+/m1/s1
• InChIKey: OJZBNIZQGHEHOH-SXOMAYOGSA-N
• XLogP: 5.10
• TPSA: 39.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?

The IUPAC name of 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile (CID 59383416) is 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?

The canonical SMILES for 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile is N#Cc1ccc([C@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1.

What is the InChIKey of 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?

The InChIKey is OJZBNIZQGHEHOH-SXOMAYOGSA-N. The full InChI is InChI=1S/C27H33N3O/c28-19-21-7-9-22(10-8-21)26-20-30-16-4-6-27(30)25-18-23(11-12-24(25)26)31-17-5-15-29-13-2-1-3-14-29/h7-12,18,26-27H,1-6,13-17,20H2/t26-,27+/m1/s1.

What are the key properties of 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?

4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile has a molecular weight of 415.58 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 59383416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).