About 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one
4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one (PubChem CID 23029817) has the molecular formula C25H38BrN3O3
and a molecular weight of 508.50 g/mol. Its IUPAC name is 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one.
Molecular Properties
| Compound Name | 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one |
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| PubChem CID | 23029817 |
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| Molecular Formula | C25H38BrN3O3 |
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| Molecular Weight | 508.50 g/mol |
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| Exact Mass | 507.21 |
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| IUPAC Name | 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one |
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| SMILES | COC(C)Oc1ccc(Br)c(CC2CCN(CC3CCN(C4CCCCC4)C(=O)N3)C2)c1 |
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| InChI | InChI=1S/C25H38BrN3O3/c1-18(31-2)32-23-8-9-24(26)20(15-23)14-19-10-12-28(16-19)17-21-11-13-29(25(30)27-21)22-6-4-3-5-7-22/h8-9,15,18-19,21-22H,3-7,10-14,16-17H2,1-2H3,(H,27,30) |
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| InChIKey | FQGXYMQVQRUOQS-UHFFFAOYSA-N |
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| XLogP | 4.80 |
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| TPSA | 54.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 508.50 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one?
The IUPAC name of 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one (CID 23029817) is 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one.
What is the SMILES notation for 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one?
The canonical SMILES for 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one is COC(C)Oc1ccc(Br)c(CC2CCN(CC3CCN(C4CCCCC4)C(=O)N3)C2)c1.
What is the InChIKey of 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one?
The InChIKey is FQGXYMQVQRUOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38BrN3O3/c1-18(31-2)32-23-8-9-24(26)20(15-23)14-19-10-12-28(16-19)17-21-11-13-29(25(30)27-21)22-6-4-3-5-7-22/h8-9,15,18-19,21-22H,3-7,10-14,16-17H2,1-2H3,(H,27,30).
What are the key properties of 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one?
4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one has a molecular weight of 508.50 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-bromo-5-(1-methoxyethoxy)phenyl]methyl]pyrrolidin-1-yl]methyl]-1-cyclohexyl-1,3-diazinan-2-one is sourced from PubChem (CID 23029817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).