About 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine
2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine (PubChem CID 71598564) has the molecular formula C26H33N9O2
and a molecular weight of 503.61 g/mol. Its IUPAC name is 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine.
Molecular Properties
| Compound Name | 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine |
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| PubChem CID | 71598564 |
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| Molecular Formula | C26H33N9O2 |
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| Molecular Weight | 503.61 g/mol |
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| Exact Mass | 503.28 |
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| IUPAC Name | 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine |
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| SMILES | CCc1cccc2c1N(C)Cc1cc(OCc3cn(CCN)nn3)c(OCc3cn(CCN)nn3)cc1-2 |
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| InChI | InChI=1S/C26H33N9O2/c1-3-18-5-4-6-22-23-12-25(37-17-21-15-35(10-8-28)32-30-21)24(11-19(23)13-33(2)26(18)22)36-16-20-14-34(9-7-27)31-29-20/h4-6,11-12,14-15H,3,7-10,13,16-17,27-28H2,1-2H3 |
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| InChIKey | JGXQSQIJGUPADE-UHFFFAOYSA-N |
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| XLogP | 2.12 |
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| TPSA | 135.16 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 11 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 503.61 |
| LogP ≤ 5 | 2.12 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 11 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine?
The IUPAC name of 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine (CID 71598564) is 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine?
The canonical SMILES for 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine is CCc1cccc2c1N(C)Cc1cc(OCc3cn(CCN)nn3)c(OCc3cn(CCN)nn3)cc1-2.
What is the InChIKey of 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine?
The InChIKey is JGXQSQIJGUPADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O2/c1-3-18-5-4-6-22-23-12-25(37-17-21-15-35(10-8-28)32-30-21)24(11-19(23)13-33(2)26(18)22)36-16-20-14-34(9-7-27)31-29-20/h4-6,11-12,14-15H,3,7-10,13,16-17,27-28H2,1-2H3.
What are the key properties of 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine?
2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine has a molecular weight of 503.61 g/mol, XLogP of 2.12, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[9-[[1-(2-aminoethyl)triazol-4-yl]methoxy]-4-ethyl-5-methyl-6H-phenanthridin-8-yl]oxymethyl]triazol-1-yl]ethanamine is sourced from PubChem (CID 71598564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).