3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine

C23H28BrClN2O — CID 147699072

About 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine

3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine (PubChem CID 147699072) has the molecular formula C23H28BrClN2O and a molecular weight of 463.85 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine.

Molecular Properties

• Compound Name: 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
• PubChem CID: 147699072
• Molecular Formula: C23H28BrClN2O
• Molecular Weight: 463.85 g/mol
• Exact Mass: 462.11
• IUPAC Name: 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
• SMILES: Clc1ncc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1Br
• InChI: InChI=1S/C23H28BrClN2O/c24-19-15-18(16-27-21(19)25)7-1-3-9-22(20-8-2-6-13-26-20)12-14-28-23(17-22)10-4-5-11-23/h2,6,8,13,15-16H,1,3-5,7,9-12,14,17H2
• InChIKey: GSMLNRPQYPCTEX-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.85
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine?

The IUPAC name of 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine (CID 147699072) is 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine.

What is the SMILES notation for 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine?

The canonical SMILES for 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine is Clc1ncc(CCCCC2(c3ccccn3)CCOC3(CCCC3)C2)cc1Br.

What is the InChIKey of 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine?

The InChIKey is GSMLNRPQYPCTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O/c24-19-15-18(16-27-21(19)25)7-1-3-9-22(20-8-2-6-13-26-20)12-14-28-23(17-22)10-4-5-11-23/h2,6,8,13,15-16H,1,3-5,7,9-12,14,17H2.

What are the key properties of 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine?

3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine has a molecular weight of 463.85 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-chloro-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine is sourced from PubChem (CID 147699072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).