potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate

C21H19ClKN3O2 — CID 70025204

IUPACpotassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2Cc1ccc(C(=O)[O-])cc1.[K+]
InChIInChI=1S/C21H20ClN3O2.K/c22-17-7-16(10-24-11-17)21(13-23)8-18-5-6-19(9-21)25(18)12-14-1-3-15(4-2-14)20(26)27;/h1-4,7,10-11,18-19H,5-6,8-9,12H2,(H,26,27);/q;+1/p-1
InChIKeyCVECBHVKEDRFKH-UHFFFAOYSA-M
MW419.95 g/mol
LogP-0.31
Rot. Bonds4

About potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate

potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate (PubChem CID 70025204) has the molecular formula C21H19ClKN3O2 and a molecular weight of 419.95 g/mol. Its IUPAC name is potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate.

Molecular Properties

Compound Namepotassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
PubChem CID70025204
Molecular FormulaC21H19ClKN3O2
Molecular Weight419.95 g/mol
Exact Mass419.08
IUPAC Namepotassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate
SMILESN#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2Cc1ccc(C(=O)[O-])cc1.[K+]
InChIInChI=1S/C21H20ClN3O2.K/c22-17-7-16(10-24-11-17)21(13-23)8-18-5-6-19(9-21)25(18)12-14-1-3-15(4-2-14)20(26)27;/h1-4,7,10-11,18-19H,5-6,8-9,12H2,(H,26,27);/q;+1/p-1
InChIKeyCVECBHVKEDRFKH-UHFFFAOYSA-M
XLogP-0.31
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate?
The IUPAC name of potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate (CID 70025204) is potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate.
What is the SMILES notation for potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate?
The canonical SMILES for potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate is N#CC1(c2cncc(Cl)c2)CC2CCC(C1)N2Cc1ccc(C(=O)[O-])cc1.[K+].
What is the InChIKey of potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate?
The InChIKey is CVECBHVKEDRFKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H20ClN3O2.K/c22-17-7-16(10-24-11-17)21(13-23)8-18-5-6-19(9-21)25(18)12-14-1-3-15(4-2-14)20(26)27;/h1-4,7,10-11,18-19H,5-6,8-9,12H2,(H,26,27);/q;+1/p-1.
What are the key properties of potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate?
potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate has a molecular weight of 419.95 g/mol, XLogP of -0.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 4-[[3-(5-chloro-3-pyridinyl)-3-cyano-8-azabicyclo[3.2.1]octan-8-yl]methyl]benzoate is sourced from PubChem (CID 70025204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).