4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile

C49H47ClN8O2 — CID 157253306

About 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile

4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile (PubChem CID 157253306) has the molecular formula C49H47ClN8O2 and a molecular weight of 815.42 g/mol. Its IUPAC name is 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
• PubChem CID: 157253306
• Molecular Formula: C49H47ClN8O2
• Molecular Weight: 815.42 g/mol
• Exact Mass: 814.35
• IUPAC Name: 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile
• SMILES: Cc1ncc(CN2CCC(CO)(Cc3cccc(Cl)c3)CC2)n1Cc1ccc(C#N)cc1.N#Cc1ccc(Cc2cncn2Cc2ccc(-n3ccccc3=O)cc2)cc1
• InChI: InChI=1S/C26H29ClN4O.C23H18N4O/c1-20-29-16-25(31(20)17-22-7-5-21(15-28)6-8-22)18-30-11-9-26(19-32,10-12-30)14-23-3-2-4-24(27)13-23;24-14-19-6-4-18(5-7-19)13-22-15-25-17-26(22)16-20-8-10-21(11-9-20)27-12-2-1-3-23(27)28/h2-8,13,16,32H,9-12,14,17-19H2,1H3;1-12,15,17H,13,16H2
• InChIKey: AWOXAYOCXCSOEF-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 128.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.42
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?

The IUPAC name of 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile (CID 157253306) is 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile is Cc1ncc(CN2CCC(CO)(Cc3cccc(Cl)c3)CC2)n1Cc1ccc(C#N)cc1.N#Cc1ccc(Cc2cncn2Cc2ccc(-n3ccccc3=O)cc2)cc1.

What is the InChIKey of 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?

The InChIKey is AWOXAYOCXCSOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O.C23H18N4O/c1-20-29-16-25(31(20)17-22-7-5-21(15-28)6-8-22)18-30-11-9-26(19-32,10-12-30)14-23-3-2-4-24(27)13-23;24-14-19-6-4-18(5-7-19)13-22-15-25-17-26(22)16-20-8-10-21(11-9-20)27-12-2-1-3-23(27)28/h2-8,13,16,32H,9-12,14,17-19H2,1H3;1-12,15,17H,13,16H2.

What are the key properties of 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile?

4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile has a molecular weight of 815.42 g/mol, XLogP of 8.13, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[4-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]benzonitrile;4-[[3-[[4-(2-oxo-1-pyridinyl)phenyl]methyl]imidazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 157253306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).