4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile

C26H34N3O2+ — CID 117072062

IUPAC4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1
InChIInChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/p+1/t26-/m0/s1
InChIKeyCXFJNJZPBYIKCK-SANMLTNESA-O
MW420.58 g/mol
LogP3.10
Rot. Bonds8

About 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile

4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile (PubChem CID 117072062) has the molecular formula C26H34N3O2+ and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile
PubChem CID117072062
Molecular FormulaC26H34N3O2+
Molecular Weight420.58 g/mol
Exact Mass420.26
IUPAC Name4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1
InChIInChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/p+1/t26-/m0/s1
InChIKeyCXFJNJZPBYIKCK-SANMLTNESA-O
XLogP3.10
TPSA70.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(R)-4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777738
4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzonitrile
CID 71777739
(R)-4-(5-(Pyrrolidin-3-ylmethoxy)-2-(p-tolyl)pyridin-3-yl)benzonitrile
CID 72793898
US10155760, Example 15
CID 118420229
4-[2-(4-Methylphenyl)-5-(piperidin-4-ylmethoxy)pyridin-3-yl]benzenecarbonitrile
CID 127027348
4-(3-{4-[(S)-Cyclopentyl(Hydroxy)pyridin-2-Ylmethyl]piperidin-1-Yl}propoxy)benzenesulfonamide
CID 73010398
4-(3-(4-((3-Fluorophenyl)(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 71777743
4-[3-[4-[(S)-(3-fluorophenyl)-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
CID 71777745
4-(3-(4-(Cyclopentyl(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzenesulfonamide
CID 71777749
4-(3-(4-(Cyclopentyl(hydroxy)(pyridin-2-yl)methyl)piperidin-1-yl)propoxy)benzonitrile
CID 73297279
4-[2-(4-Methylphenyl)-5-(pyrrolidin-3-ylmethoxy)-3-pyridinyl]benzonitrile
CID 129216206
Rac-3-((4-ethylphenoxy)(piperidin-4-yl)methyl)pyridine
CID 45267145

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile (CID 117072062) is 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCC[NH+]2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile?
The InChIKey is CXFJNJZPBYIKCK-SANMLTNESA-O. The full InChI is InChI=1S/C26H33N3O2/c27-20-21-9-11-24(12-10-21)31-19-5-16-29-17-13-23(14-18-29)26(30,22-6-1-2-7-22)25-8-3-4-15-28-25/h3-4,8-12,15,22-23,30H,1-2,5-7,13-14,16-19H2/p+1/t26-/m0/s1.
What are the key properties of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile?
4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile has a molecular weight of 420.58 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-ium-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 117072062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).