About 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile
6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile (PubChem CID 89496228) has the molecular formula C29H27Cl2N5O2
and a molecular weight of 548.47 g/mol. Its IUPAC name is 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile.
Molecular Properties
| Compound Name | 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile |
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| PubChem CID | 89496228 |
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| Molecular Formula | C29H27Cl2N5O2 |
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| Molecular Weight | 548.47 g/mol |
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| Exact Mass | 547.15 |
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| IUPAC Name | 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile |
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| SMILES | CN1CCC(Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ccccc5Cl)c(Cl)c4)c3cc2N)CC1 |
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| InChI | InChI=1S/C29H27Cl2N5O2/c1-36-10-8-21(9-11-36)38-28-14-26-22(13-25(28)33)29(19(15-32)16-34-26)35-20-6-7-27(24(31)12-20)37-17-18-4-2-3-5-23(18)30/h2-7,12-14,16,21H,8-11,17,33H2,1H3,(H,34,35) |
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| InChIKey | YNAKCVRNXOHHEN-UHFFFAOYSA-N |
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| XLogP | 6.79 |
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| TPSA | 96.43 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.47 |
| LogP ≤ 5 | 6.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile (CID 89496228) is 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile is CN1CCC(Oc2cc3ncc(C#N)c(Nc4ccc(OCc5ccccc5Cl)c(Cl)c4)c3cc2N)CC1.
What is the InChIKey of 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
The InChIKey is YNAKCVRNXOHHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O2/c1-36-10-8-21(9-11-36)38-28-14-26-22(13-25(28)33)29(19(15-32)16-34-26)35-20-6-7-27(24(31)12-20)37-17-18-4-2-3-5-23(18)30/h2-7,12-14,16,21H,8-11,17,33H2,1H3,(H,34,35).
What are the key properties of 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile?
6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile has a molecular weight of 548.47 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[3-chloro-4-[(2-chlorophenyl)methoxy]anilino]-7-(1-methylpiperidin-4-yl)oxyquinoline-3-carbonitrile is sourced from PubChem (CID 89496228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).