About sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate
sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 158793909) has the molecular formula C33H37ClN3NaO4
and a molecular weight of 598.12 g/mol. Its IUPAC name is sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.
Molecular Properties
| Compound Name | sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate |
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| PubChem CID | 158793909 |
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| Molecular Formula | C33H37ClN3NaO4 |
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| Molecular Weight | 598.12 g/mol |
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| Exact Mass | 597.24 |
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| IUPAC Name | sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate |
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| SMILES | Cc1cc(C2CCN(C3COC3)CC2)ccc1COc1c(Cl)cccc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1.[Na+] |
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| InChI | InChI=1S/C33H38ClN3O4.Na/c1-22-18-25(23-10-14-36(15-11-23)27-20-40-21-27)8-9-26(22)19-41-32-28(4-2-5-29(32)34)30-6-3-7-31(35-30)37-16-12-24(13-17-37)33(38)39;/h2-9,18,23-24,27H,10-17,19-21H2,1H3,(H,38,39);/q;+1/p-1 |
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| InChIKey | ISPXQGRPYLGIRL-UHFFFAOYSA-M |
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| XLogP | 1.84 |
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| TPSA | 77.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 598.12 |
| LogP ≤ 5 | 1.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The IUPAC name of sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate (CID 158793909) is sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate.
What is the SMILES notation for sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The canonical SMILES for sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is Cc1cc(C2CCN(C3COC3)CC2)ccc1COc1c(Cl)cccc1-c1cccc(N2CCC(C(=O)[O-])CC2)n1.[Na+].
What is the InChIKey of sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
The InChIKey is ISPXQGRPYLGIRL-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H38ClN3O4.Na/c1-22-18-25(23-10-14-36(15-11-23)27-20-40-21-27)8-9-26(22)19-41-32-28(4-2-5-29(32)34)30-6-3-7-31(35-30)37-16-12-24(13-17-37)33(38)39;/h2-9,18,23-24,27H,10-17,19-21H2,1H3,(H,38,39);/q;+1/p-1.
What are the key properties of sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate?
sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 598.12 g/mol, XLogP of 1.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[6-[3-chloro-2-[[2-methyl-4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methoxy]phenyl]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 158793909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).