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

C26H33N3O3 — CID 59383432

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

(6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (PubChem CID 59383432) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is (6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

• Compound Name: (6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
• PubChem CID: 59383432
• Molecular Formula: C26H33N3O3
• Molecular Weight: 435.57 g/mol
• Exact Mass: 435.25
• IUPAC Name: (6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
• SMILES: O=[N+]([O-])c1cccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)c1
• InChI: InChI=1S/C26H33N3O3/c30-29(31)21-8-4-7-20(17-21)25-19-28-15-5-9-26(28)24-18-22(10-11-23(24)25)32-16-6-14-27-12-2-1-3-13-27/h4,7-8,10-11,17-18,25-26H,1-3,5-6,9,12-16,19H2/t25-,26-/m0/s1
• InChIKey: WGHNLOHANZLLNY-UIOOFZCWSA-N
• XLogP: 5.13
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (CID 59383432) is (6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

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

The canonical SMILES for (6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is O=[N+]([O-])c1cccc([C@@H]2CN3CCC[C@H]3c3cc(OCCCN4CCCCC4)ccc32)c1.

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

The InChIKey is WGHNLOHANZLLNY-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H33N3O3/c30-29(31)21-8-4-7-20(17-21)25-19-28-15-5-9-26(28)24-18-22(10-11-23(24)25)32-16-6-14-27-12-2-1-3-13-27/h4,7-8,10-11,17-18,25-26H,1-3,5-6,9,12-16,19H2/t25-,26-/m0/s1.

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

(6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 435.57 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,10bS)-6-(3-nitrophenyl)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 59383432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).