About 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one
9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one (PubChem CID 167708777) has the molecular formula C31H35Cl2N5O3
and a molecular weight of 596.56 g/mol. Its IUPAC name is 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one.
Molecular Properties
| Compound Name | 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one |
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| PubChem CID | 167708777 |
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| Molecular Formula | C31H35Cl2N5O3 |
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| Molecular Weight | 596.56 g/mol |
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| Exact Mass | 595.21 |
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| IUPAC Name | 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one |
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| SMILES | CN1CCN(c2ccc(Oc3cc(CN4CCC5(CCC(=O)OC5)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1 |
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| InChI | InChI=1S/C31H35Cl2N5O3/c1-36-10-12-38(13-11-36)28-3-2-26(19-34-28)41-29-15-22(14-27(35-29)23-16-24(32)18-25(33)17-23)20-37-8-6-31(7-9-37)5-4-30(39)40-21-31/h2-3,14-19H,4-13,20-21H2,1H3 |
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| InChIKey | ZMUXENCFSSOEDK-UHFFFAOYSA-N |
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| XLogP | 5.91 |
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| TPSA | 71.03 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.56 |
| LogP ≤ 5 | 5.91 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one (CID 167708777) is 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one is CN1CCN(c2ccc(Oc3cc(CN4CCC5(CCC(=O)OC5)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.
What is the InChIKey of 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one?
The InChIKey is ZMUXENCFSSOEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O3/c1-36-10-12-38(13-11-36)28-3-2-26(19-34-28)41-29-15-22(14-27(35-29)23-16-24(32)18-25(33)17-23)20-37-8-6-31(7-9-37)5-4-30(39)40-21-31/h2-3,14-19H,4-13,20-21H2,1H3.
What are the key properties of 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one?
9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one has a molecular weight of 596.56 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]-2-oxa-9-azaspiro[5.5]undecan-3-one is sourced from PubChem (CID 167708777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).