About 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine
2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine (PubChem CID 166778713) has the molecular formula C33H38FN3O2S
and a molecular weight of 559.75 g/mol. Its IUPAC name is 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine.
Molecular Properties
| Compound Name | 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine |
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| PubChem CID | 166778713 |
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| Molecular Formula | C33H38FN3O2S |
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| Molecular Weight | 559.75 g/mol |
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| Exact Mass | 559.27 |
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| IUPAC Name | 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine |
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| SMILES | Cc1cc(-c2c(C3CCOCC3)nc(S3(CCN)CCNC3)c3cc(OCc4ccccc4)ccc23)ccc1F |
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| InChI | InChI=1S/C33H38FN3O2S/c1-23-19-26(7-10-30(23)34)31-28-9-8-27(39-21-24-5-3-2-4-6-24)20-29(28)33(40(17-13-35)18-14-36-22-40)37-32(31)25-11-15-38-16-12-25/h2-10,19-20,25,36H,11-18,21-22,35H2,1H3 |
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| InChIKey | NMKRGWFMOFRFSR-UHFFFAOYSA-N |
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| XLogP | 6.51 |
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| TPSA | 69.40 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.75 |
| LogP ≤ 5 | 6.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine?
The IUPAC name of 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine (CID 166778713) is 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine.
What is the SMILES notation for 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine?
The canonical SMILES for 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine is Cc1cc(-c2c(C3CCOCC3)nc(S3(CCN)CCNC3)c3cc(OCc4ccccc4)ccc23)ccc1F.
What is the InChIKey of 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine?
The InChIKey is NMKRGWFMOFRFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O2S/c1-23-19-26(7-10-30(23)34)31-28-9-8-27(39-21-24-5-3-2-4-6-24)20-29(28)33(40(17-13-35)18-14-36-22-40)37-32(31)25-11-15-38-16-12-25/h2-10,19-20,25,36H,11-18,21-22,35H2,1H3.
What are the key properties of 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine?
2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine has a molecular weight of 559.75 g/mol, XLogP of 6.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-fluoro-3-methylphenyl)-3-(oxan-4-yl)-7-phenylmethoxyisoquinolin-1-yl]-1,3-thiazolidin-1-yl]ethanamine is sourced from PubChem (CID 166778713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).