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

C26H33N3O2 — CID 71777739

IUPAC4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC([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/t26-/m0/s1
InChIKeyCXFJNJZPBYIKCK-SANMLTNESA-N
MW419.57 g/mol
LogP4.51
Rot. Bonds8

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

4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile (PubChem CID 71777739) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
PubChem CID71777739
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2CCC([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/t26-/m0/s1
InChIKeyCXFJNJZPBYIKCK-SANMLTNESA-N
XLogP4.51
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The IUPAC name of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile (CID 71777739) is 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile is N#Cc1ccc(OCCCN2CCC([C@](O)(c3ccccn3)C3CCCC3)CC2)cc1.
What is the InChIKey of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
The InChIKey is CXFJNJZPBYIKCK-SANMLTNESA-N. 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/t26-/m0/s1.
What are the key properties of 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile?
4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile has a molecular weight of 419.57 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[(S)-cyclopentyl-hydroxy-pyridin-2-ylmethyl]piperidin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 71777739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).