About 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 23440770) has the molecular formula C37H41FN2O2
and a molecular weight of 564.75 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.
Molecular Properties
| Compound Name | 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline |
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| PubChem CID | 23440770 |
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| Molecular Formula | C37H41FN2O2 |
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| Molecular Weight | 564.75 g/mol |
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| Exact Mass | 564.32 |
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| IUPAC Name | 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline |
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| SMILES | CC1(CCOc2ccc(CC3c4ccc(OCc5ccccc5)cc4CCN3c3ccc(F)cc3)cc2)CCCCN1 |
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| InChI | InChI=1S/C37H41FN2O2/c1-37(20-5-6-22-39-37)21-24-41-33-15-9-28(10-16-33)25-36-35-18-17-34(42-27-29-7-3-2-4-8-29)26-30(35)19-23-40(36)32-13-11-31(38)12-14-32/h2-4,7-18,26,36,39H,5-6,19-25,27H2,1H3 |
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| InChIKey | WUDWEQYNYGDCAY-UHFFFAOYSA-N |
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| XLogP | 8.05 |
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| TPSA | 33.73 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.75 |
| LogP ≤ 5 | 8.05 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 23440770) is 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is CC1(CCOc2ccc(CC3c4ccc(OCc5ccccc5)cc4CCN3c3ccc(F)cc3)cc2)CCCCN1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is WUDWEQYNYGDCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41FN2O2/c1-37(20-5-6-22-39-37)21-24-41-33-15-9-28(10-16-33)25-36-35-18-17-34(42-27-29-7-3-2-4-8-29)26-30(35)19-23-40(36)32-13-11-31(38)12-14-32/h2-4,7-18,26,36,39H,5-6,19-25,27H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?
2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 564.75 g/mol, XLogP of 8.05, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[[4-[2-(2-methylpiperidin-2-yl)ethoxy]phenyl]methyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23440770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).