2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C31H33N7O3 — CID 175442620

About 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 175442620) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 175442620
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: CN(Cc1ccc(C#N)cc1)c1cccc(N2CCN(Cc3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)n1
• InChI: InChI=1S/C31H33N7O3/c1-35(19-23-7-5-22(18-32)6-8-23)28-3-2-4-29(34-28)37-14-12-36(13-15-37)21-30-33-26-10-9-24(31(39)40)17-27(26)38(30)20-25-11-16-41-25/h2-10,17,25H,11-16,19-21H2,1H3,(H,39,40)
• InChIKey: NBCQBLFWKPUMRB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 110.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 175442620) is 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is CN(Cc1ccc(C#N)cc1)c1cccc(N2CCN(Cc3nc4ccc(C(=O)O)cc4n3CC3CCO3)CC2)n1.

What is the InChIKey of 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is NBCQBLFWKPUMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O3/c1-35(19-23-7-5-22(18-32)6-8-23)28-3-2-4-29(34-28)37-14-12-36(13-15-37)21-30-33-26-10-9-24(31(39)40)17-27(26)38(30)20-25-11-16-41-25/h2-10,17,25H,11-16,19-21H2,1H3,(H,39,40).

What are the key properties of 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 551.65 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-cyanophenyl)methyl-methylamino]-2-pyridinyl]piperazin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175442620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).