3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C22H22N2OS — CID 101348329

IUPAC3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCN1c2ccccc2Sc2cc(C#CC3(O)CN4CCC3CC4)ccc21
InChIInChI=1S/C22H22N2OS/c1-23-18-4-2-3-5-20(18)26-21-14-16(6-7-19(21)23)8-11-22(25)15-24-12-9-17(22)10-13-24/h2-7,14,17,25H,9-10,12-13,15H2,1H3
InChIKeyKPTJEWQDEBVLDU-UHFFFAOYSA-N
MW362.50 g/mol
LogP3.73
Rot. Bonds

About 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 101348329) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID101348329
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCN1c2ccccc2Sc2cc(C#CC3(O)CN4CCC3CC4)ccc21
InChIInChI=1S/C22H22N2OS/c1-23-18-4-2-3-5-20(18)26-21-14-16(6-7-19(21)23)8-11-22(25)15-24-12-9-17(22)10-13-24/h2-7,14,17,25H,9-10,12-13,15H2,1H3
InChIKeyKPTJEWQDEBVLDU-UHFFFAOYSA-N
XLogP3.73
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 101348329) is 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is CN1c2ccccc2Sc2cc(C#CC3(O)CN4CCC3CC4)ccc21.
What is the InChIKey of 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is KPTJEWQDEBVLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-23-18-4-2-3-5-20(18)26-21-14-16(6-7-19(21)23)8-11-22(25)15-24-12-9-17(22)10-13-24/h2-7,14,17,25H,9-10,12-13,15H2,1H3.
What are the key properties of 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 362.50 g/mol, XLogP of 3.73, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(10-methylphenothiazin-3-yl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 101348329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).