3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol

C23H32N2O4S — CID 154071380

IUPAC3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol
SMILESCOC1(C#CC(O)(c2ccccc2)C2CCN(S(C)(=O)=O)CC2)CN2CCC1CC2
InChIInChI=1S/C23H32N2O4S/c1-29-22(18-24-14-8-19(22)9-15-24)12-13-23(26,20-6-4-3-5-7-20)21-10-16-25(17-11-21)30(2,27)28/h3-7,19,21,26H,8-11,14-18H2,1-2H3
InChIKeyHQBUGYOKNBVWGC-UHFFFAOYSA-N
MW432.59 g/mol
LogP1.66
Rot. Bonds4

About 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol

3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol (PubChem CID 154071380) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol
PubChem CID154071380
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Name3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol
SMILESCOC1(C#CC(O)(c2ccccc2)C2CCN(S(C)(=O)=O)CC2)CN2CCC1CC2
InChIInChI=1S/C23H32N2O4S/c1-29-22(18-24-14-8-19(22)9-15-24)12-13-23(26,20-6-4-3-5-7-20)21-10-16-25(17-11-21)30(2,27)28/h3-7,19,21,26H,8-11,14-18H2,1-2H3
InChIKeyHQBUGYOKNBVWGC-UHFFFAOYSA-N
XLogP1.66
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.66
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-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol?
The IUPAC name of 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol (CID 154071380) is 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol.
What is the SMILES notation for 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol?
The canonical SMILES for 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol is COC1(C#CC(O)(c2ccccc2)C2CCN(S(C)(=O)=O)CC2)CN2CCC1CC2.
What is the InChIKey of 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol?
The InChIKey is HQBUGYOKNBVWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-29-22(18-24-14-8-19(22)9-15-24)12-13-23(26,20-6-4-3-5-7-20)21-10-16-25(17-11-21)30(2,27)28/h3-7,19,21,26H,8-11,14-18H2,1-2H3.
What are the key properties of 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol?
3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol has a molecular weight of 432.59 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-1-azabicyclo[2.2.2]octan-3-yl)-1-(1-methylsulfonylpiperidin-4-yl)-1-phenylprop-2-yn-1-ol is sourced from PubChem (CID 154071380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).