2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine

C30H37N3O — CID 127024904

IUPAC2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C30H37N3O/c1-23-5-9-27(10-6-23)30-29(19-28(20-32-30)34-22-25-13-15-31-16-14-25)26-11-7-24(8-12-26)21-33-17-3-2-4-18-33/h5-12,19-20,25,31H,2-4,13-18,21-22H2,1H3
InChIKeyGZKWVXYBUHDODW-UHFFFAOYSA-N
MW455.65 g/mol
LogP6.09
Rot. Bonds7

About 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine

2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine (PubChem CID 127024904) has the molecular formula C30H37N3O and a molecular weight of 455.65 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine
PubChem CID127024904
Molecular FormulaC30H37N3O
Molecular Weight455.65 g/mol
Exact Mass455.29
IUPAC Name2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine
SMILESCc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C30H37N3O/c1-23-5-9-27(10-6-23)30-29(19-28(20-32-30)34-22-25-13-15-31-16-14-25)26-11-7-24(8-12-26)21-33-17-3-2-4-18-33/h5-12,19-20,25,31H,2-4,13-18,21-22H2,1H3
InChIKeyGZKWVXYBUHDODW-UHFFFAOYSA-N
XLogP6.09
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine?
The IUPAC name of 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine (CID 127024904) is 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine.
What is the SMILES notation for 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine?
The canonical SMILES for 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine is Cc1ccc(-c2ncc(OCC3CCNCC3)cc2-c2ccc(CN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine?
The InChIKey is GZKWVXYBUHDODW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O/c1-23-5-9-27(10-6-23)30-29(19-28(20-32-30)34-22-25-13-15-31-16-14-25)26-11-7-24(8-12-26)21-33-17-3-2-4-18-33/h5-12,19-20,25,31H,2-4,13-18,21-22H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine?
2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine has a molecular weight of 455.65 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(piperidin-4-ylmethoxy)-3-[4-(piperidin-1-ylmethyl)phenyl]pyridine is sourced from PubChem (CID 127024904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).