5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile

C26H33N3O2 — CID 86582431

IUPAC5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cn1
InChIInChI=1S/C26H33N3O2/c27-19-24-11-12-25(20-28-24)31-18-6-15-29-16-13-23(14-17-29)26(30,22-9-4-5-10-22)21-7-2-1-3-8-21/h1-3,7-8,11-12,20,22-23,30H,4-6,9-10,13-18H2
InChIKeyKHBOIOSDBJQQQL-UHFFFAOYSA-N
MW419.57 g/mol
LogP4.51
Rot. Bonds8

About 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile

5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile (PubChem CID 86582431) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile
PubChem CID86582431
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile
SMILESN#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cn1
InChIInChI=1S/C26H33N3O2/c27-19-24-11-12-25(20-28-24)31-18-6-15-29-16-13-23(14-17-29)26(30,22-9-4-5-10-22)21-7-2-1-3-8-21/h1-3,7-8,11-12,20,22-23,30H,4-6,9-10,13-18H2
InChIKeyKHBOIOSDBJQQQL-UHFFFAOYSA-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 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile?
The IUPAC name of 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile (CID 86582431) is 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile?
The canonical SMILES for 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile is N#Cc1ccc(OCCCN2CCC(C(O)(c3ccccc3)C3CCCC3)CC2)cn1.
What is the InChIKey of 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile?
The InChIKey is KHBOIOSDBJQQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c27-19-24-11-12-25(20-28-24)31-18-6-15-29-16-13-23(14-17-29)26(30,22-9-4-5-10-22)21-7-2-1-3-8-21/h1-3,7-8,11-12,20,22-23,30H,4-6,9-10,13-18H2.
What are the key properties of 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile?
5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile 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 5-[3-[4-(cyclopentyl-hydroxy-phenylmethyl)piperidin-1-yl]propoxy]pyridine-2-carbonitrile is sourced from PubChem (CID 86582431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).