About 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate
2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate (PubChem CID 130272968) has the molecular formula C26H31F3N4O5
and a molecular weight of 536.55 g/mol. Its IUPAC name is 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate.
Molecular Properties
| Compound Name | 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate |
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| PubChem CID | 130272968 |
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| Molecular Formula | C26H31F3N4O5 |
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| Molecular Weight | 536.55 g/mol |
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| Exact Mass | 536.22 |
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| IUPAC Name | 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate |
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| SMILES | CNC(=O)OCCN(Cc1ccccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)COC)C2 |
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| InChI | InChI=1S/C26H31F3N4O5/c1-30-25(36)38-13-12-33(16-19-6-3-4-8-21(19)26(27,28)29)23(34)14-31-22-9-5-7-18-15-32(11-10-20(18)22)24(35)17-37-2/h3-9,31H,10-17H2,1-2H3,(H,30,36) |
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| InChIKey | SJPUWZYALBQGIB-UHFFFAOYSA-N |
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| XLogP | 3.03 |
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| TPSA | 100.21 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.55 |
| LogP ≤ 5 | 3.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate?
The IUPAC name of 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate (CID 130272968) is 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate is CNC(=O)OCCN(Cc1ccccc1C(F)(F)F)C(=O)CNc1cccc2c1CCN(C(=O)COC)C2.
What is the InChIKey of 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate?
The InChIKey is SJPUWZYALBQGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O5/c1-30-25(36)38-13-12-33(16-19-6-3-4-8-21(19)26(27,28)29)23(34)14-31-22-9-5-7-18-15-32(11-10-20(18)22)24(35)17-37-2/h3-9,31H,10-17H2,1-2H3,(H,30,36).
What are the key properties of 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate?
2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate has a molecular weight of 536.55 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]acetyl]-[[2-(trifluoromethyl)phenyl]methyl]amino]ethyl N-methylcarbamate is sourced from PubChem (CID 130272968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).