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

C25H33N3O — CID 67542598

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

(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (PubChem CID 67542598) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
• PubChem CID: 67542598
• Molecular Formula: C25H33N3O
• Molecular Weight: 391.56 g/mol
• Exact Mass: 391.26
• IUPAC Name: (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
• SMILES: c1cncc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
• InChI: InChI=1S/C25H33N3O/c1-2-12-27(13-3-1)14-6-16-29-21-9-10-22-23(17-21)25-8-5-15-28(25)19-24(22)20-7-4-11-26-18-20/h4,7,9-11,17-18,24-25H,1-3,5-6,8,12-16,19H2/t24-,25-/m0/s1
• InChIKey: CAISPEIKDAWTHS-DQEYMECFSA-N
• XLogP: 4.62
• TPSA: 28.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.56
LogP ≤ 5	4.62
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 (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?

The IUPAC name of (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (CID 67542598) is (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-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-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?

The canonical SMILES for (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is c1cncc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)c1.

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

The InChIKey is CAISPEIKDAWTHS-DQEYMECFSA-N. The full InChI is InChI=1S/C25H33N3O/c1-2-12-27(13-3-1)14-6-16-29-21-9-10-22-23(17-21)25-8-5-15-28(25)19-24(22)20-7-4-11-26-18-20/h4,7,9-11,17-18,24-25H,1-3,5-6,8,12-16,19H2/t24-,25-/m0/s1.

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

(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 391.56 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,10bS)-9-(3-piperidin-1-ylpropoxy)-6-pyridin-3-yl-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 67542598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).