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 |
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| PubChem CID | 90450821 |
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| Molecular Formula | C33H38N4O3 |
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| Molecular Weight | 538.69 g/mol |
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| Exact Mass | 538.29 |
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| IUPAC Name | (1R)-2-[6-[(5-methyl-2-pyridinyl)methoxy]-1-[(4-piperidin-1-ylphenyl)methyl]benzimidazol-2-yl]cyclohexane-1-carboxylic acid |
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| SMILES | Cc1ccc(COc2ccc3nc(C4CCCC[C@H]4C(=O)O)n(Cc4ccc(N5CCCCC5)cc4)c3c2)nc1 |
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| 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 |
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| InChIKey | VEWPGVUKZXGHHV-YPJJGMIRSA-N |
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| XLogP | 6.72 |
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| TPSA | 80.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).