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

C24H28BrN3O — CID 152783192

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

3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile (PubChem CID 152783192) has the molecular formula C24H28BrN3O and a molecular weight of 454.41 g/mol. Its IUPAC name is 3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile
• PubChem CID: 152783192
• Molecular Formula: C24H28BrN3O
• Molecular Weight: 454.41 g/mol
• Exact Mass: 453.14
• IUPAC Name: 3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(CCCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1Br
• InChI: InChI=1S/C24H28BrN3O/c25-20-15-19(17-28-21(20)16-26)7-1-3-9-23(22-8-2-6-13-27-22)12-14-29-24(18-23)10-4-5-11-24/h2,6,8,13,15,17H,1,3-5,7,9-12,14,18H2/t23-/m1/s1
• InChIKey: RPXPNHKTNKXHCY-HSZRJFAPSA-N
• XLogP: 5.88
• TPSA: 58.80 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.41
LogP ≤ 5	5.88
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 3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile?

The IUPAC name of 3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile (CID 152783192) is 3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile.

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

The canonical SMILES for 3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile is N#Cc1ncc(CCCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1Br.

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

The InChIKey is RPXPNHKTNKXHCY-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H28BrN3O/c25-20-15-19(17-28-21(20)16-26)7-1-3-9-23(22-8-2-6-13-27-22)12-14-29-24(18-23)10-4-5-11-24/h2,6,8,13,15,17H,1,3-5,7,9-12,14,18H2/t23-/m1/s1.

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

3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile has a molecular weight of 454.41 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-[4-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]butyl]pyridine-2-carbonitrile is sourced from PubChem (CID 152783192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).