About 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine
3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine (PubChem CID 68824710) has the molecular formula C29H29FN6O2
and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine.
Molecular Properties
| Compound Name | 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine |
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| PubChem CID | 68824710 |
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| Molecular Formula | C29H29FN6O2 |
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| Molecular Weight | 512.59 g/mol |
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| Exact Mass | 512.23 |
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| IUPAC Name | 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine |
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| SMILES | CCOc1cc(CC)cc(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(-c3cncc(OC)c3)[nH]2)c1F |
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| InChI | InChI=1S/C29H29FN6O2/c1-4-16-8-22(27(30)25(9-16)38-5-2)26(23-12-17-10-19(31)6-7-21(17)28(32)35-23)29-34-15-24(36-29)18-11-20(37-3)14-33-13-18/h6-15,26H,4-5,31H2,1-3H3,(H2,32,35)(H,34,36) |
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| InChIKey | HFJPHILRUOZTEO-UHFFFAOYSA-N |
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| XLogP | 5.47 |
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| TPSA | 124.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.59 |
| LogP ≤ 5 | 5.47 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine?
The IUPAC name of 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine (CID 68824710) is 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine.
What is the SMILES notation for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine?
The canonical SMILES for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine is CCOc1cc(CC)cc(C(c2cc3cc(N)ccc3c(N)n2)c2ncc(-c3cncc(OC)c3)[nH]2)c1F.
What is the InChIKey of 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine?
The InChIKey is HFJPHILRUOZTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-4-16-8-22(27(30)25(9-16)38-5-2)26(23-12-17-10-19(31)6-7-21(17)28(32)35-23)29-34-15-24(36-29)18-11-20(37-3)14-33-13-18/h6-15,26H,4-5,31H2,1-3H3,(H2,32,35)(H,34,36).
What are the key properties of 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine?
3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine has a molecular weight of 512.59 g/mol, XLogP of 5.47, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxy-5-ethyl-2-fluorophenyl)-[5-(5-methoxy-3-pyridinyl)-1H-imidazol-2-yl]methyl]isoquinoline-1,6-diamine is sourced from PubChem (CID 68824710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).