3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid

C26H37N5O3 — CID 142546065

About 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid

3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 142546065) has the molecular formula C26H37N5O3 and a molecular weight of 467.61 g/mol. Its IUPAC name is 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 142546065
• Molecular Formula: C26H37N5O3
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.29
• IUPAC Name: 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid
• SMILES: CNC(C)CCc1c(O)ccc2c1nc(C(C)Cn1ccc(C)n1)n2C1CCCC(C(=O)O)C1
• InChI: InChI=1S/C26H37N5O3/c1-16(15-30-13-12-18(3)29-30)25-28-24-21(9-8-17(2)27-4)23(32)11-10-22(24)31(25)20-7-5-6-19(14-20)26(33)34/h10-13,16-17,19-20,27,32H,5-9,14-15H2,1-4H3,(H,33,34)
• InChIKey: KAKQYWKABKKFOF-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 105.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid (CID 142546065) is 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid is CNC(C)CCc1c(O)ccc2c1nc(C(C)Cn1ccc(C)n1)n2C1CCCC(C(=O)O)C1.

What is the InChIKey of 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?

The InChIKey is KAKQYWKABKKFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O3/c1-16(15-30-13-12-18(3)29-30)25-28-24-21(9-8-17(2)27-4)23(32)11-10-22(24)31(25)20-7-5-6-19(14-20)26(33)34/h10-13,16-17,19-20,27,32H,5-9,14-15H2,1-4H3,(H,33,34).

What are the key properties of 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid?

3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 467.61 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-hydroxy-4-[3-(methylamino)butyl]-2-[1-(3-methylpyrazol-1-yl)propan-2-yl]benzimidazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 142546065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).