About tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate
tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 22960595) has the molecular formula C33H40FN3O4
and a molecular weight of 561.70 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate |
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| PubChem CID | 22960595 |
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| Molecular Formula | C33H40FN3O4 |
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| Molecular Weight | 561.70 g/mol |
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| Exact Mass | 561.30 |
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| IUPAC Name | tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate |
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| SMILES | CC(C)(C)OC(=O)N1CCN(CCOc2ccc(CC3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)CC1 |
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| InChI | InChI=1S/C33H40FN3O4/c1-33(2,3)41-32(39)36-18-16-35(17-19-36)20-21-40-29-11-4-24(5-12-29)22-31-30-13-10-28(38)23-25(30)14-15-37(31)27-8-6-26(34)7-9-27/h4-13,23,31,38H,14-22H2,1-3H3 |
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| InChIKey | MDXKOKDQUHWRGL-UHFFFAOYSA-N |
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| XLogP | 5.81 |
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| TPSA | 65.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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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 | 561.70 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate (CID 22960595) is tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccc(CC3c4ccc(O)cc4CCN3c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is MDXKOKDQUHWRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O4/c1-33(2,3)41-32(39)36-18-16-35(17-19-36)20-21-40-29-11-4-24(5-12-29)22-31-30-13-10-28(38)23-25(30)14-15-37(31)27-8-6-26(34)7-9-27/h4-13,23,31,38H,14-22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 561.70 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 22960595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).