About 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 134299098) has the molecular formula C54H46Cl2N6O8
and a molecular weight of 977.90 g/mol. Its IUPAC name is 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile |
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| PubChem CID | 134299098 |
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| Molecular Formula | C54H46Cl2N6O8 |
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| Molecular Weight | 977.90 g/mol |
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| Exact Mass | 976.28 |
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| IUPAC Name | 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile |
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| SMILES | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCC(=O)CC3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCC(=O)CC3)cc2Cl)c1C |
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| InChI | InChI=1S/C54H46Cl2N6O8/c1-33-39(31-69-51-21-49(67-29-37-17-35(23-57)25-59-27-37)45(19-47(51)55)53(65)61-13-9-41(63)10-14-61)5-3-7-43(33)44-8-4-6-40(34(44)2)32-70-52-22-50(68-30-38-18-36(24-58)26-60-28-38)46(20-48(52)56)54(66)62-15-11-42(64)12-16-62/h3-8,17-22,25-28H,9-16,29-32H2,1-2H3 |
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| InChIKey | AUJKZRMOQSLBRW-UHFFFAOYSA-N |
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| XLogP | 9.74 |
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| TPSA | 185.04 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 | 977.90 |
| LogP ≤ 5 | 9.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Analyze 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-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-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile (CID 134299098) is 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCC(=O)CC3)cc2Cl)cccc1-c1cccc(COc2cc(OCc3cncc(C#N)c3)c(C(=O)N3CCC(=O)CC3)cc2Cl)c1C.
What is the InChIKey of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is AUJKZRMOQSLBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46Cl2N6O8/c1-33-39(31-69-51-21-49(67-29-37-17-35(23-57)25-59-27-37)45(19-47(51)55)53(65)61-13-9-41(63)10-14-61)5-3-7-43(33)44-8-4-6-40(34(44)2)32-70-52-22-50(68-30-38-18-36(24-58)26-60-28-38)46(20-48(52)56)54(66)62-15-11-42(64)12-16-62/h3-8,17-22,25-28H,9-16,29-32H2,1-2H3.
What are the key properties of 5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 977.90 g/mol, XLogP of 9.74, 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-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-(4-oxopiperidine-1-carbonyl)phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134299098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).