About [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol
[5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol (PubChem CID 58457439) has the molecular formula C25H45ClN2O2
and a molecular weight of 441.10 g/mol. Its IUPAC name is [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol.
Molecular Properties
| Compound Name | [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol |
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| PubChem CID | 58457439 |
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| Molecular Formula | C25H45ClN2O2 |
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| Molecular Weight | 441.10 g/mol |
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| Exact Mass | 440.32 |
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| IUPAC Name | [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol |
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| SMILES | COC1=CC(CO)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1 |
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| InChI | InChI=1S/C25H45ClN2O2/c1-18(2)25(27-15-19-12-20(17-29)14-24(13-19)30-3)16-28-10-8-22(9-11-28)21-4-6-23(26)7-5-21/h14,18-23,25,27,29H,4-13,15-17H2,1-3H3/t19?,20?,21?,23?,25-/m0/s1 |
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| InChIKey | CKIAMNFWIXRSJX-KDBAEHJKSA-N |
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| XLogP | 4.66 |
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| TPSA | 44.73 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 30 |
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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 | 441.10 |
| LogP ≤ 5 | 4.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol?
The IUPAC name of [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol (CID 58457439) is [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol.
What is the SMILES notation for [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol?
The canonical SMILES for [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol is COC1=CC(CO)CC(CN[C@@H](CN2CCC(C3CCC(Cl)CC3)CC2)C(C)C)C1.
What is the InChIKey of [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol?
The InChIKey is CKIAMNFWIXRSJX-KDBAEHJKSA-N. The full InChI is InChI=1S/C25H45ClN2O2/c1-18(2)25(27-15-19-12-20(17-29)14-24(13-19)30-3)16-28-10-8-22(9-11-28)21-4-6-23(26)7-5-21/h14,18-23,25,27,29H,4-13,15-17H2,1-3H3/t19?,20?,21?,23?,25-/m0/s1.
What are the key properties of [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol?
[5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol has a molecular weight of 441.10 g/mol, XLogP of 4.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2R)-1-[4-(4-chlorocyclohexyl)piperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-3-methoxycyclohex-2-en-1-yl]methanol is sourced from PubChem (CID 58457439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).