2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C29H30N6O4 — CID 134611110

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

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 134611110) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 134611110
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4)n3)CC2)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C29H30N6O4/c1-38-16-15-35-25-17-23(29(36)37)9-10-24(25)31-27(35)19-33-11-13-34(14-12-33)26-3-2-4-28(32-26)39-20-22-7-5-21(18-30)6-8-22/h2-10,17H,11-16,19-20H2,1H3,(H,36,37)
• InChIKey: AOAGOHODWHAPQT-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 134611110) is 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CCN(c3cccc(OCc4ccc(C#N)cc4)n3)CC2)nc2ccc(C(=O)O)cc21.

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

The InChIKey is AOAGOHODWHAPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-38-16-15-35-25-17-23(29(36)37)9-10-24(25)31-27(35)19-33-11-13-34(14-12-33)26-3-2-4-28(32-26)39-20-22-7-5-21(18-30)6-8-22/h2-10,17H,11-16,19-20H2,1H3,(H,36,37).

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

2-[[4-[6-[(4-cyanophenyl)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 526.60 g/mol, XLogP of 3.55, 10 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)methoxy]-2-pyridinyl]piperazin-1-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 134611110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).