About 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid
2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (PubChem CID 20672574) has the molecular formula C35H46N2O2
and a molecular weight of 526.77 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid |
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| PubChem CID | 20672574 |
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| Molecular Formula | C35H46N2O2 |
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| Molecular Weight | 526.77 g/mol |
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| Exact Mass | 526.36 |
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| IUPAC Name | 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid |
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| SMILES | C#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1 |
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| InChI | InChI=1S/C35H46N2O2/c1-2-28-13-9-10-14-29(28)19-11-12-27-20-22-36(23-21-27)24-32-25-37(26-33(32)30-15-5-3-6-16-30)34(35(38)39)31-17-7-4-8-18-31/h1,3,5-6,9-10,13-16,27,31-34H,4,7-8,11-12,17-26H2,(H,38,39) |
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| InChIKey | ZCCWTKWAWGOASW-UHFFFAOYSA-N |
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| XLogP | 6.45 |
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| TPSA | 43.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.77 |
| LogP ≤ 5 | 6.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid (CID 20672574) is 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is C#Cc1ccccc1CCCC1CCN(CC2CN(C(C(=O)O)C3CCCCC3)CC2c2ccccc2)CC1.
What is the InChIKey of 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
The InChIKey is ZCCWTKWAWGOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N2O2/c1-2-28-13-9-10-14-29(28)19-11-12-27-20-22-36(23-21-27)24-32-25-37(26-33(32)30-15-5-3-6-16-30)34(35(38)39)31-17-7-4-8-18-31/h1,3,5-6,9-10,13-16,27,31-34H,4,7-8,11-12,17-26H2,(H,38,39).
What are the key properties of 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid?
2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid has a molecular weight of 526.77 g/mol, XLogP of 6.45, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[3-[[4-[3-(2-ethynylphenyl)propyl]piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]acetic acid is sourced from PubChem (CID 20672574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).