(3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]

C₆₄H₇₆N₁₂O₈ — CID 158251162

About (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]

(3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (PubChem CID 158251162) has the molecular formula C₆₄H₇₆N₁₂O₈ and a molecular weight of 1141.39 g/mol. Its IUPAC name is (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].

Molecular Properties

• Compound Name: (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
• PubChem CID: 158251162
• Molecular Formula: C₆₄H₇₆N₁₂O₈
• Molecular Weight: 1141.39 g/mol
• Exact Mass: 1140.59
• IUPAC Name: (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
• SMILES: COc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1.COc1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1.COc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3.COc1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
• InChI: InChI=1S/4C16H19N3O2/c2*1-20-12-2-3-14-13(8-12)17-15-19(14)10-16(21-15)9-18-6-4-11(16)5-7-18;2*1-20-12-2-3-13-14(8-12)19-10-16(21-15(19)17-13)9-18-6-4-11(16)5-7-18/h4*2-3,8,11H,4-7,9-10H2,1H3/t4*16-/m1010/s1
• InChIKey: GGSPSLJNILJVMJ-CUJIRLJHSA-N
• XLogP: 7.61
• TPSA: 158.08 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.39
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?

The IUPAC name of (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (CID 158251162) is (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].

What is the SMILES notation for (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?

The canonical SMILES for (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is COc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1.COc1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1.COc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3.COc1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3.

What is the InChIKey of (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?

The InChIKey is GGSPSLJNILJVMJ-CUJIRLJHSA-N. The full InChI is InChI=1S/4C16H19N3O2/c2*1-20-12-2-3-14-13(8-12)17-15-19(14)10-16(21-15)9-18-6-4-11(16)5-7-18;2*1-20-12-2-3-13-14(8-12)19-10-16(21-15(19)17-13)9-18-6-4-11(16)5-7-18/h4*2-3,8,11H,4-7,9-10H2,1H3/t4*16-/m1010/s1.

What are the key properties of (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?

(3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] has a molecular weight of 1141.39 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methoxyspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is sourced from PubChem (CID 158251162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158251162 — identifiers, structure, computed properties (public domain)

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