About N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene
N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene (PubChem CID 142032939) has the molecular formula C34H46N4O
and a molecular weight of 526.77 g/mol. Its IUPAC name is N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene.
Molecular Properties
| Compound Name | N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene |
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| PubChem CID | 142032939 |
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| Molecular Formula | C34H46N4O |
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| Molecular Weight | 526.77 g/mol |
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| Exact Mass | 526.37 |
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| IUPAC Name | N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene |
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| SMILES | C=CC.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@@H]2CCC(N(C)C(=O)c3ccccc3)C2)CC1 |
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| InChI | InChI=1S/C31H40N4O.C3H6/c1-3-35-30(22-28(32-35)20-24-10-6-4-7-11-24)26-16-18-34(19-17-26)23-25-14-15-29(21-25)33(2)31(36)27-12-8-5-9-13-27;1-3-2/h4-13,22,25-26,29H,3,14-21,23H2,1-2H3;3H,1H2,2H3/t25-,29?;/m1./s1 |
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| InChIKey | KBTWWYFLGANECB-JAJOJNMGSA-N |
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| XLogP | 6.81 |
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| TPSA | 41.37 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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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 | 6.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene?
The IUPAC name of N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene (CID 142032939) is N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene.
What is the SMILES notation for N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene?
The canonical SMILES for N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene is C=CC.CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@@H]2CCC(N(C)C(=O)c3ccccc3)C2)CC1.
What is the InChIKey of N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene?
The InChIKey is KBTWWYFLGANECB-JAJOJNMGSA-N. The full InChI is InChI=1S/C31H40N4O.C3H6/c1-3-35-30(22-28(32-35)20-24-10-6-4-7-11-24)26-16-18-34(19-17-26)23-25-14-15-29(21-25)33(2)31(36)27-12-8-5-9-13-27;1-3-2/h4-13,22,25-26,29H,3,14-21,23H2,1-2H3;3H,1H2,2H3/t25-,29?;/m1./s1.
What are the key properties of N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene?
N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene has a molecular weight of 526.77 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-[[4-(3-benzyl-1-ethylpyrazol-5-yl)piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzamide;prop-1-ene is sourced from PubChem (CID 142032939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).