1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride

C31H34ClN3O3 — CID 69472677

About 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride

1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 69472677) has the molecular formula C31H34ClN3O3 and a molecular weight of 532.08 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
• PubChem CID: 69472677
• Molecular Formula: C31H34ClN3O3
• Molecular Weight: 532.08 g/mol
• Exact Mass: 531.23
• IUPAC Name: 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride
• SMILES: Cl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OC[C@@H]3CCCN3c3ccccc3)cc1)n2C1CCCCC1
• InChI: InChI=1S/C31H33N3O3.ClH/c35-31(36)23-15-18-29-28(20-23)32-30(34(29)25-10-5-2-6-11-25)22-13-16-27(17-14-22)37-21-26-12-7-19-33(26)24-8-3-1-4-9-24;/h1,3-4,8-9,13-18,20,25-26H,2,5-7,10-12,19,21H2,(H,35,36);1H/t26-;/m0./s1
• InChIKey: BAOXADFIDZPRQX-SNYZSRNZSA-N
• XLogP: 7.38
• TPSA: 67.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.08
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?

The IUPAC name of 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride (CID 69472677) is 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride.

What is the SMILES notation for 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?

The canonical SMILES for 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc2c(c1)nc(-c1ccc(OC[C@@H]3CCCN3c3ccccc3)cc1)n2C1CCCCC1.

What is the InChIKey of 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?

The InChIKey is BAOXADFIDZPRQX-SNYZSRNZSA-N. The full InChI is InChI=1S/C31H33N3O3.ClH/c35-31(36)23-15-18-29-28(20-23)32-30(34(29)25-10-5-2-6-11-25)22-13-16-27(17-14-22)37-21-26-12-7-19-33(26)24-8-3-1-4-9-24;/h1,3-4,8-9,13-18,20,25-26H,2,5-7,10-12,19,21H2,(H,35,36);1H/t26-;/m0./s1.

What are the key properties of 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride?

1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 532.08 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-[4-[[(2S)-1-phenylpyrrolidin-2-yl]methoxy]phenyl]benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 69472677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).