About 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine
1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine (PubChem CID 29000140) has the molecular formula C27H36N4O2
and a molecular weight of 448.61 g/mol. Its IUPAC name is 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine.
Molecular Properties
| Compound Name | 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine |
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| PubChem CID | 29000140 |
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| Molecular Formula | C27H36N4O2 |
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| Molecular Weight | 448.61 g/mol |
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| Exact Mass | 448.28 |
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| IUPAC Name | 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine |
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| SMILES | COc1ccc(-c2[nH]ncc2CN(C)C[C@H]2CCCN(CCc3ccccc3OC)C2)cc1 |
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| InChI | InChI=1S/C27H36N4O2/c1-30(20-24-17-28-29-27(24)23-10-12-25(32-2)13-11-23)18-21-7-6-15-31(19-21)16-14-22-8-4-5-9-26(22)33-3/h4-5,8-13,17,21H,6-7,14-16,18-20H2,1-3H3,(H,28,29)/t21-/m1/s1 |
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| InChIKey | LELLUXQOOMUSBO-OAQYLSRUSA-N |
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| XLogP | 4.48 |
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| TPSA | 53.62 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.61 |
| LogP ≤ 5 | 4.48 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?
The IUPAC name of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine (CID 29000140) is 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine.
What is the SMILES notation for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?
The canonical SMILES for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine is COc1ccc(-c2[nH]ncc2CN(C)C[C@H]2CCCN(CCc3ccccc3OC)C2)cc1.
What is the InChIKey of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?
The InChIKey is LELLUXQOOMUSBO-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-30(20-24-17-28-29-27(24)23-10-12-25(32-2)13-11-23)18-21-7-6-15-31(19-21)16-14-22-8-4-5-9-26(22)33-3/h4-5,8-13,17,21H,6-7,14-16,18-20H2,1-3H3,(H,28,29)/t21-/m1/s1.
What are the key properties of 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine?
1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine has a molecular weight of 448.61 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl]-N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-N-methylmethanamine is sourced from PubChem (CID 29000140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).