(1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C33H38N4O3 — CID 90450821

About (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

(1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90450821) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 90450821
• Molecular Formula: C33H38N4O3
• Molecular Weight: 538.69 g/mol
• Exact Mass: 538.29
• IUPAC Name: (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCCCC5)cc4)c3c2)nc1
• InChI: InChI=1S/C33H38N4O3/c1-23-9-12-25(34-20-23)22-40-27-15-16-30-31(19-27)37(32(35-30)28-7-3-4-8-29(28)33(38)39)21-24-10-13-26(14-11-24)36-17-5-2-6-18-36/h9-16,19-20,28-29H,2-8,17-18,21-22H2,1H3,(H,38,39)/t28?,29-/m1/s1
• InChIKey: VEWPGVUKZXGHHV-YPJJGMIRSA-N
• XLogP: 6.72
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.69
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90450821) is (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCCCC5)cc4)c3c2)nc1.

What is the InChIKey of (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is VEWPGVUKZXGHHV-YPJJGMIRSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-23-9-12-25(34-20-23)22-40-27-15-16-30-31(19-27)37(32(35-30)28-7-3-4-8-29(28)33(38)39)21-24-10-13-26(14-11-24)36-17-5-2-6-18-36/h9-16,19-20,28-29H,2-8,17-18,21-22H2,1H3,(H,38,39)/t28?,29-/m1/s1.

What are the key properties of (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?

(1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 538.69 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90450821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).