About [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate
[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate (PubChem CID 146241874) has the molecular formula C29H34Cl2N6O3
and a molecular weight of 585.54 g/mol. Its IUPAC name is [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate.
Molecular Properties
| Compound Name | [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate |
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| PubChem CID | 146241874 |
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| Molecular Formula | C29H34Cl2N6O3 |
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| Molecular Weight | 585.54 g/mol |
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| Exact Mass | 584.21 |
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| IUPAC Name | [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate |
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| SMILES | CNC(=O)OCC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1 |
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| InChI | InChI=1S/C29H34Cl2N6O3/c1-32-29(38)39-19-20-4-8-36(9-5-20)18-21-12-26(22-14-23(30)16-24(31)15-22)35-28(13-21)40-25-2-3-27(34-17-25)37-10-6-33-7-11-37/h2-3,12-17,20,33H,4-11,18-19H2,1H3,(H,32,38) |
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| InChIKey | YQICLGAQUHRENB-UHFFFAOYSA-N |
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| XLogP | 5.22 |
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| TPSA | 91.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 585.54 |
| LogP ≤ 5 | 5.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The IUPAC name of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate (CID 146241874) is [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate.
What is the SMILES notation for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The canonical SMILES for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate is CNC(=O)OCC1CCN(Cc2cc(Oc3ccc(N4CCNCC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
The InChIKey is YQICLGAQUHRENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O3/c1-32-29(38)39-19-20-4-8-36(9-5-20)18-21-12-26(22-14-23(30)16-24(31)15-22)35-28(13-21)40-25-2-3-27(34-17-25)37-10-6-33-7-11-37/h2-3,12-17,20,33H,4-11,18-19H2,1H3,(H,32,38).
What are the key properties of [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate?
[1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate has a molecular weight of 585.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(3,5-dichlorophenyl)-6-[(6-piperazin-1-yl-3-pyridinyl)oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl N-methylcarbamate is sourced from PubChem (CID 146241874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).