2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile

C37H39N7O2 — CID 11422142

About 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile

2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile (PubChem CID 11422142) has the molecular formula C37H39N7O2 and a molecular weight of 613.77 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
• PubChem CID: 11422142
• Molecular Formula: C37H39N7O2
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.32
• IUPAC Name: 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile
• SMILES: N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1N1CCN(CCO)CC1
• InChI: InChI=1S/C37H39N7O2/c38-25-30-24-32(28-6-2-1-3-7-28)35(40-36(30)43-20-18-41(19-21-43)22-23-45)29-12-10-27(11-13-29)26-42-16-14-31(15-17-42)44-34-9-5-4-8-33(34)39-37(44)46/h1-13,24,31,45H,14-23,26H2,(H,39,46)
• InChIKey: UHNYXVFNNZDLHF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 104.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile?

The IUPAC name of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile (CID 11422142) is 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile.

What is the SMILES notation for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile?

The canonical SMILES for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile is N#Cc1cc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1N1CCN(CCO)CC1.

What is the InChIKey of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile?

The InChIKey is UHNYXVFNNZDLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N7O2/c38-25-30-24-32(28-6-2-1-3-7-28)35(40-36(30)43-20-18-41(19-21-43)22-23-45)29-12-10-27(11-13-29)26-42-16-14-31(15-17-42)44-34-9-5-4-8-33(34)39-37(44)46/h1-13,24,31,45H,14-23,26H2,(H,39,46).

What are the key properties of 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile?

2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile has a molecular weight of 613.77 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2-hydroxyethyl)piperazin-1-yl]-6-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-5-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 11422142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).