About 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol
2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 22960553) has the molecular formula C32H34FN5O2
and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
Molecular Properties
| Compound Name | 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol |
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| PubChem CID | 22960553 |
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| Molecular Formula | C32H34FN5O2 |
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| Molecular Weight | 539.66 g/mol |
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| Exact Mass | 539.27 |
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| IUPAC Name | 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol |
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| SMILES | Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCN(c3ncccn3)CC2)cc1 |
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| InChI | InChI=1S/C32H34FN5O2/c33-26-4-6-27(7-5-26)38-15-12-25-23-28(39)8-11-30(25)31(38)22-24-2-9-29(10-3-24)40-21-20-36-16-18-37(19-17-36)32-34-13-1-14-35-32/h1-11,13-14,23,31,39H,12,15-22H2 |
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| InChIKey | YQPSENLPLSVHCV-UHFFFAOYSA-N |
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| XLogP | 4.87 |
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| TPSA | 64.96 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 539.66 |
| LogP ≤ 5 | 4.87 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The IUPAC name of 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol (CID 22960553) is 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The canonical SMILES for 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is Oc1ccc2c(c1)CCN(c1ccc(F)cc1)C2Cc1ccc(OCCN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
The InChIKey is YQPSENLPLSVHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN5O2/c33-26-4-6-27(7-5-26)38-15-12-25-23-28(39)8-11-30(25)31(38)22-24-2-9-29(10-3-24)40-21-20-36-16-18-37(19-17-36)32-34-13-1-14-35-32/h1-11,13-14,23,31,39H,12,15-22H2.
What are the key properties of 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol?
2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 539.66 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[[4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 22960553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).