8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane

C27H48N2O3 — CID 167292027

IUPAC8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane
SMILESCC(CCCCN1CC2CCC(C1)C2OC(C)(C)C)OC1C2CCC1CN(C1COC1)C2
InChIInChI=1S/C27H48N2O3/c1-19(31-25-22-10-11-23(25)16-29(15-22)24-17-30-18-24)7-5-6-12-28-13-20-8-9-21(14-28)26(20)32-27(2,3)4/h19-26H,5-18H2,1-4H3
InChIKeyYAWDINUFTJWLHF-UHFFFAOYSA-N
MW448.69 g/mol
LogP4.20
Rot. Bonds9

About 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane

8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane (PubChem CID 167292027) has the molecular formula C27H48N2O3 and a molecular weight of 448.69 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane
PubChem CID167292027
Molecular FormulaC27H48N2O3
Molecular Weight448.69 g/mol
Exact Mass448.37
IUPAC Name8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane
SMILESCC(CCCCN1CC2CCC(C1)C2OC(C)(C)C)OC1C2CCC1CN(C1COC1)C2
InChIInChI=1S/C27H48N2O3/c1-19(31-25-22-10-11-23(25)16-29(15-22)24-17-30-18-24)7-5-6-12-28-13-20-8-9-21(14-28)26(20)32-27(2,3)4/h19-26H,5-18H2,1-4H3
InChIKeyYAWDINUFTJWLHF-UHFFFAOYSA-N
XLogP4.20
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.69
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-[(2-methylpropan-2-yl)oxy]-1-(oxetan-3-yl)pyrrolidine
CID 149071581
6-methoxy-3-(oxetan-3-yl)-3-azabicyclo[3.1.1]heptane
CID 156546191
1-[1-(oxetan-3-yl)azetidin-3-yl]ethanone
CID 155687564
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
ethane;6-methyl-3-(oxetan-3-yl)-3-azabicyclo[3.1.1]heptane
CID 171824253
3-(oxetan-3-yl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexane
CID 146488526
2-methyl-5-(oxetan-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine
CID 178157120
tert-butyl-dimethyl-[5-(oxan-2-yloxy)hexoxy]silane
CID 101016623
(1S,5R)-3-(5-methylheptyl)-8-octyl-3,8-diazabicyclo[3.2.1]octane
CID 170008963
1-cyclopropyl-3-[(2-methylpropan-2-yl)oxy]azetidine
CID 166567369
1-(2-ethoxyethyl)-3-[(2-methylpropan-2-yl)oxy]azetidine
CID 166567381
3-[(2-methylpropan-2-yl)oxy]-1-[2-[3-[(2-methylpropan-2-yl)oxy]propoxy]ethyl]azetidine
CID 134488874

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane (CID 167292027) is 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane is CC(CCCCN1CC2CCC(C1)C2OC(C)(C)C)OC1C2CCC1CN(C1COC1)C2.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane?
The InChIKey is YAWDINUFTJWLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N2O3/c1-19(31-25-22-10-11-23(25)16-29(15-22)24-17-30-18-24)7-5-6-12-28-13-20-8-9-21(14-28)26(20)32-27(2,3)4/h19-26H,5-18H2,1-4H3.
What are the key properties of 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane?
8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane has a molecular weight of 448.69 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxy]-3-[5-[[3-(oxetan-3-yl)-3-azabicyclo[3.2.1]octan-8-yl]oxy]hexyl]-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 167292027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).