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

C64H76N12O4 — CID 157099605

IUPAC(3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
SMILESCc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1.Cc1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1.Cc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3.Cc1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
InChIInChI=1S/4C16H19N3O/c2*1-11-2-3-14-13(8-11)17-15-19(14)10-16(20-15)9-18-6-4-12(16)5-7-18;2*1-11-2-3-13-14(8-11)19-10-16(20-15(19)17-13)9-18-6-4-12(16)5-7-18/h4*2-3,8,12H,4-7,9-10H2,1H3/t4*16-/m1010/s1
InChIKeyAFPONLUEZCKYFW-CUJIRLJHSA-N
MW1077.39 g/mol
LogP8.81
Rot. Bonds

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

(3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (PubChem CID 157099605) has the molecular formula C64H76N12O4 and a molecular weight of 1077.39 g/mol. Its IUPAC name is (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].

Molecular Properties

Compound Name(3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
PubChem CID157099605
Molecular FormulaC64H76N12O4
Molecular Weight1077.39 g/mol
Exact Mass1076.61
IUPAC Name(3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
SMILESCc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1.Cc1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1.Cc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3.Cc1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3
InChIInChI=1S/4C16H19N3O/c2*1-11-2-3-14-13(8-11)17-15-19(14)10-16(20-15)9-18-6-4-12(16)5-7-18;2*1-11-2-3-13-14(8-11)19-10-16(20-15(19)17-13)9-18-6-4-12(16)5-7-18/h4*2-3,8,12H,4-7,9-10H2,1H3/t4*16-/m1010/s1
InChIKeyAFPONLUEZCKYFW-CUJIRLJHSA-N
XLogP8.81
TPSA121.16 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001077.39
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

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Related Compounds

(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320401
(3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320430
(3S)-5'-(trifluoromethyl)-5-[(3R)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-6'-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 132047331
(3R)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-5'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 157550404
[6'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide;[7'-(trifluoromethyl)spiro[1-azoniabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-1-yl]boranuide
CID 158944745
1-(2-Ethoxyethyl)-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole;1-ethyl-2-[4-(2-methylphenyl)piperazin-1-yl]benzimidazole;2-[4-(2-methylphenyl)piperazin-1-yl]-1-pentan-3-ylbenzimidazole;bis(2-[4-(2-methylphenyl)piperazin-1-yl]-1-propylbenzimidazole);2-[4-(2-methylphenyl)piperazin-1-yl]-1-(2,2,2-trifluoroethyl)benzimidazole
CID 159098682
(3R)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-(trifluoromethyl)spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 159105647
(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320371
(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 121320555
(3S)-5'-methyl-5-[(3R)-5'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]-6'-yl]spiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]
CID 132047330
2-[1,4-Dimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole;2-[6-(1,4-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole;2-[6-(1,5-dimethylpyridin-1-ium-2-yl)-1-methylpyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole;3-methyl-2-[1-methyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]pyridin-1-ium-2-yl]imidazo[1,2-a]benzimidazole
CID 157175327
2-[1,3-Dimethyl-6-[1-methyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole;2-[6-(1,5-dimethylpyridin-1-ium-2-yl)-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole;2-[6-(1,5-dimethylpyridin-1-ium-2-yl)-1,3,5-trimethylpyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole;2-[6-[1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium-2-yl]-1,3-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methylimidazo[1,2-a]benzimidazole
CID 157255803

Frequently Asked Questions

What is the IUPAC name of (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The IUPAC name of (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] (CID 157099605) is (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole].
What is the SMILES notation for (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The canonical SMILES for (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is Cc1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1.Cc1ccc2c(c1)nc1n2C[C@]2(CN3CCC2CC3)O1.Cc1ccc2nc3n(c2c1)C[C@@]1(CN2CCC1CC2)O3.Cc1ccc2nc3n(c2c1)C[C@]1(CN2CCC1CC2)O3.
What is the InChIKey of (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
The InChIKey is AFPONLUEZCKYFW-CUJIRLJHSA-N. The full InChI is InChI=1S/4C16H19N3O/c2*1-11-2-3-14-13(8-11)17-15-19(14)10-16(20-15)9-18-6-4-12(16)5-7-18;2*1-11-2-3-13-14(8-11)19-10-16(20-15(19)17-13)9-18-6-4-12(16)5-7-18/h4*2-3,8,12H,4-7,9-10H2,1H3/t4*16-/m1010/s1.
What are the key properties of (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole]?
(3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] has a molecular weight of 1077.39 g/mol, XLogP of 8.81, 0 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-6'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3R)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole];(3S)-7'-methylspiro[1-azabicyclo[2.2.2]octane-3,2'-1H-[1,3]oxazolo[3,2-a]benzimidazole] is sourced from PubChem (CID 157099605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).