About 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile (PubChem CID 23437895) has the molecular formula C32H29ClN6OS
and a molecular weight of 581.15 g/mol. Its IUPAC name is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile |
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| PubChem CID | 23437895 |
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| Molecular Formula | C32H29ClN6OS |
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| Molecular Weight | 581.15 g/mol |
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| Exact Mass | 580.18 |
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| IUPAC Name | 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile |
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| SMILES | Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCC(O)CC5)cc4)ccc23)cc1Cl |
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| InChI | InChI=1S/C32H29ClN6OS/c1-38-15-12-35-32(38)41-30-9-7-25(17-28(30)33)37-31-24(18-34)19-36-29-16-23(6-8-27(29)31)22-4-2-21(3-5-22)20-39-13-10-26(40)11-14-39/h2-9,12,15-17,19,26,40H,10-11,13-14,20H2,1H3,(H,36,37) |
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| InChIKey | GCIXNUUHQAQBCV-UHFFFAOYSA-N |
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| XLogP | 7.01 |
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| TPSA | 90.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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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 | 581.15 |
| LogP ≤ 5 | 7.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile?
The IUPAC name of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile (CID 23437895) is 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile.
What is the SMILES notation for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile?
The canonical SMILES for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile is Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCC(O)CC5)cc4)ccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile?
The InChIKey is GCIXNUUHQAQBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN6OS/c1-38-15-12-35-32(38)41-30-9-7-25(17-28(30)33)37-31-24(18-34)19-36-29-16-23(6-8-27(29)31)22-4-2-21(3-5-22)20-39-13-10-26(40)11-14-39/h2-9,12,15-17,19,26,40H,10-11,13-14,20H2,1H3,(H,36,37).
What are the key properties of 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile?
4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile has a molecular weight of 581.15 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(1-methylimidazol-2-yl)sulfanylanilino]-7-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]quinoline-3-carbonitrile is sourced from PubChem (CID 23437895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).