About 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134299110) has the molecular formula C52H46Cl4N8O6
and a molecular weight of 1020.80 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile |
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| PubChem CID | 134299110 |
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| Molecular Formula | C52H46Cl4N8O6 |
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| Molecular Weight | 1020.80 g/mol |
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| Exact Mass | 1018.23 |
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| IUPAC Name | 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile |
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| SMILES | CN1CCN(C(=O)c2cc(Cl)c(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCN(C)CC6)cc5Cl)c4Cl)c3Cl)cc2OCc2cncc(C#N)c2)CC1 |
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| InChI | InChI=1S/C52H46Cl4N8O6/c1-61-9-13-63(14-10-61)51(65)41-19-43(53)47(21-45(41)67-29-35-17-33(23-57)25-59-27-35)69-31-37-5-3-7-39(49(37)55)40-8-4-6-38(50(40)56)32-70-48-22-46(68-30-36-18-34(24-58)26-60-28-36)42(20-44(48)54)52(66)64-15-11-62(2)12-16-64/h3-8,17-22,25-28H,9-16,29-32H2,1-2H3 |
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| InChIKey | SAMMKRPXOWHHKA-UHFFFAOYSA-N |
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| XLogP | 9.59 |
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| TPSA | 157.38 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 70 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1020.80 |
| LogP ≤ 5 | 9.59 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Analyze 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 134299110) is 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile is CN1CCN(C(=O)c2cc(Cl)c(OCc3cccc(-c4cccc(COc5cc(OCc6cncc(C#N)c6)c(C(=O)N6CCN(C)CC6)cc5Cl)c4Cl)c3Cl)cc2OCc2cncc(C#N)c2)CC1.
What is the InChIKey of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is SAMMKRPXOWHHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46Cl4N8O6/c1-61-9-13-63(14-10-61)51(65)41-19-43(53)47(21-45(41)67-29-35-17-33(23-57)25-59-27-35)69-31-37-5-3-7-39(49(37)55)40-8-4-6-38(50(40)56)32-70-48-22-46(68-30-36-18-34(24-58)26-60-28-36)42(20-44(48)54)52(66)64-15-11-62(2)12-16-64/h3-8,17-22,25-28H,9-16,29-32H2,1-2H3.
What are the key properties of 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 1020.80 g/mol, XLogP of 9.59, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[[2-chloro-3-[2-chloro-3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]phenyl]phenyl]methoxy]-2-(4-methylpiperazine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134299110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).