About 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone
6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone (PubChem CID 143240906) has the molecular formula C36H41FN6O3
and a molecular weight of 624.76 g/mol. Its IUPAC name is 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone.
Molecular Properties
| Compound Name | 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone |
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| PubChem CID | 143240906 |
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| Molecular Formula | C36H41FN6O3 |
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| Molecular Weight | 624.76 g/mol |
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| Exact Mass | 624.32 |
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| IUPAC Name | 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone |
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| SMILES | CC(=O)N1CCOCC1.CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)cn2C)c1F |
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| InChI | InChI=1S/C30H30FN5O.C6H11NO2/c1-4-19-15-24(27(31)26(16-19)37-5-2)28(30-35-25(18-36(30)3)20-9-7-6-8-10-20)34-22-11-12-23-21(17-22)13-14-33-29(23)32;1-6(8)7-2-4-9-5-3-7/h6-18,28,34H,4-5H2,1-3H3,(H2,32,33);2-5H2,1H3 |
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| InChIKey | YDRBOELYYVPEFF-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 107.53 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 624.76 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone?
The IUPAC name of 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone (CID 143240906) is 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone.
What is the SMILES notation for 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone?
The canonical SMILES for 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone is CC(=O)N1CCOCC1.CCOc1cc(CC)cc(C(Nc2ccc3c(N)nccc3c2)c2nc(-c3ccccc3)cn2C)c1F.
What is the InChIKey of 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone?
The InChIKey is YDRBOELYYVPEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O.C6H11NO2/c1-4-19-15-24(27(31)26(16-19)37-5-2)28(30-35-25(18-36(30)3)20-9-7-6-8-10-20)34-22-11-12-23-21(17-22)13-14-33-29(23)32;1-6(8)7-2-4-9-5-3-7/h6-18,28,34H,4-5H2,1-3H3,(H2,32,33);2-5H2,1H3.
What are the key properties of 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone?
6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone has a molecular weight of 624.76 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(3-ethoxy-5-ethyl-2-fluorophenyl)-(1-methyl-4-phenylimidazol-2-yl)methyl]isoquinoline-1,6-diamine;1-morpholin-4-ylethanone is sourced from PubChem (CID 143240906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).