3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C24H27NO4 — CID 44584865

IUPAC3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCOc1ccc(COc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1OC
InChIInChI=1S/C24H27NO4/c1-27-22-8-5-19(15-23(22)28-2)16-29-21-6-3-18(4-7-21)9-12-24(26)17-25-13-10-20(24)11-14-25/h3-8,15,20,26H,10-11,13-14,16-17H2,1-2H3
InChIKeyZMHZTWVVIRYIQX-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.09
Rot. Bonds5

About 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 44584865) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID44584865
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCOc1ccc(COc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1OC
InChIInChI=1S/C24H27NO4/c1-27-22-8-5-19(15-23(22)28-2)16-29-21-6-3-18(4-7-21)9-12-24(26)17-25-13-10-20(24)11-14-25/h3-8,15,20,26H,10-11,13-14,16-17H2,1-2H3
InChIKeyZMHZTWVVIRYIQX-UHFFFAOYSA-N
XLogP3.09
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 44584865) is 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is COc1ccc(COc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1OC.
What is the InChIKey of 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is ZMHZTWVVIRYIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-27-22-8-5-19(15-23(22)28-2)16-29-21-6-3-18(4-7-21)9-12-24(26)17-25-13-10-20(24)11-14-25/h3-8,15,20,26H,10-11,13-14,16-17H2,1-2H3.
What are the key properties of 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 393.48 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3,4-dimethoxyphenyl)methoxy]phenyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 44584865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).