About ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate
ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate (PubChem CID 143687920) has the molecular formula C32H47N3O5
and a molecular weight of 553.74 g/mol. Its IUPAC name is ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate.
Molecular Properties
| Compound Name | ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate |
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| PubChem CID | 143687920 |
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| Molecular Formula | C32H47N3O5 |
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| Molecular Weight | 553.74 g/mol |
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| Exact Mass | 553.35 |
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| IUPAC Name | ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate |
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| SMILES | CC.CC(C)OC=O.CCOCCn1c(=O)c(CN2CCCN(C)CC2)cc2ccc(Oc3ccccc3)cc21 |
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| InChI | InChI=1S/C26H33N3O3.C4H8O2.C2H6/c1-3-31-17-16-29-25-19-24(32-23-8-5-4-6-9-23)11-10-21(25)18-22(26(29)30)20-28-13-7-12-27(2)14-15-28;1-4(2)6-3-5;1-2/h4-6,8-11,18-19H,3,7,12-17,20H2,1-2H3;3-4H,1-2H3;1-2H3 |
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| InChIKey | FFXDUEHBKNZNHG-UHFFFAOYSA-N |
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| XLogP | 5.56 |
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| TPSA | 73.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 553.74 |
| LogP ≤ 5 | 5.56 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate?
The IUPAC name of ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate (CID 143687920) is ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate.
What is the SMILES notation for ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate?
The canonical SMILES for ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate is CC.CC(C)OC=O.CCOCCn1c(=O)c(CN2CCCN(C)CC2)cc2ccc(Oc3ccccc3)cc21.
What is the InChIKey of ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate?
The InChIKey is FFXDUEHBKNZNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3.C4H8O2.C2H6/c1-3-31-17-16-29-25-19-24(32-23-8-5-4-6-9-23)11-10-21(25)18-22(26(29)30)20-28-13-7-12-27(2)14-15-28;1-4(2)6-3-5;1-2/h4-6,8-11,18-19H,3,7,12-17,20H2,1-2H3;3-4H,1-2H3;1-2H3.
What are the key properties of ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate?
ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate has a molecular weight of 553.74 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(2-ethoxyethyl)-3-[(4-methyl-1,4-diazepan-1-yl)methyl]-7-phenoxyquinolin-2-one;propan-2-yl formate is sourced from PubChem (CID 143687920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).