About ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate (PubChem CID 175636569) has the molecular formula C33H36N4O5
and a molecular weight of 568.67 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate.
Molecular Properties
| Compound Name | ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate |
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| PubChem CID | 175636569 |
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| Molecular Formula | C33H36N4O5 |
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| Molecular Weight | 568.67 g/mol |
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| Exact Mass | 568.27 |
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| IUPAC Name | ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate |
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| SMILES | CCOC(=O)Cc1ccc(OCCOC)cc1OCc1nn(C(C)C)c2ccc(-c3ccc4ccnc(N)c4c3)cc12 |
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| InChI | InChI=1S/C33H36N4O5/c1-5-40-32(38)18-25-8-10-26(41-15-14-39-4)19-31(25)42-20-29-28-17-24(9-11-30(28)37(36-29)21(2)3)23-7-6-22-12-13-35-33(34)27(22)16-23/h6-13,16-17,19,21H,5,14-15,18,20H2,1-4H3,(H2,34,35) |
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| InChIKey | UTWCCSQVIWTQBO-UHFFFAOYSA-N |
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| XLogP | 6.12 |
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| TPSA | 110.72 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.67 |
| LogP ≤ 5 | 6.12 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate?
The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate (CID 175636569) is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate is CCOC(=O)Cc1ccc(OCCOC)cc1OCc1nn(C(C)C)c2ccc(-c3ccc4ccnc(N)c4c3)cc12.
What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate?
The InChIKey is UTWCCSQVIWTQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-5-40-32(38)18-25-8-10-26(41-15-14-39-4)19-31(25)42-20-29-28-17-24(9-11-30(28)37(36-29)21(2)3)23-7-6-22-12-13-35-33(34)27(22)16-23/h6-13,16-17,19,21H,5,14-15,18,20H2,1-4H3,(H2,34,35).
What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate?
ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate has a molecular weight of 568.67 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-propan-2-ylindazol-3-yl]methoxy]-4-(2-methoxyethoxy)phenyl]acetate is sourced from PubChem (CID 175636569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).