About 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine
4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine (PubChem CID 178108332) has the molecular formula C30H51N3O3
and a molecular weight of 501.76 g/mol. Its IUPAC name is 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine.
Molecular Properties
| Compound Name | 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine |
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| PubChem CID | 178108332 |
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| Molecular Formula | C30H51N3O3 |
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| Molecular Weight | 501.76 g/mol |
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| Exact Mass | 501.39 |
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| IUPAC Name | 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine |
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| SMILES | CC(CCCC=O)N(C)CC1(C)COC1.CN1CCCC1.O=CN1CCCC12CC2.c1ccccc1 |
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| InChI | InChI=1S/C12H23NO2.C7H11NO.C6H6.C5H11N/c1-11(6-4-5-7-14)13(3)8-12(2)9-15-10-12;9-6-8-5-1-2-7(8)3-4-7;1-2-4-6-5-3-1;1-6-4-2-3-5-6/h7,11H,4-6,8-10H2,1-3H3;6H,1-5H2;1-6H;2-5H2,1H3 |
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| InChIKey | IBMKUPJJJYEYFB-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 53.09 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 501.76 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine?
The IUPAC name of 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine (CID 178108332) is 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine.
What is the SMILES notation for 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine?
The canonical SMILES for 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine is CC(CCCC=O)N(C)CC1(C)COC1.CN1CCCC1.O=CN1CCCC12CC2.c1ccccc1.
What is the InChIKey of 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine?
The InChIKey is IBMKUPJJJYEYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2.C7H11NO.C6H6.C5H11N/c1-11(6-4-5-7-14)13(3)8-12(2)9-15-10-12;9-6-8-5-1-2-7(8)3-4-7;1-2-4-6-5-3-1;1-6-4-2-3-5-6/h7,11H,4-6,8-10H2,1-3H3;6H,1-5H2;1-6H;2-5H2,1H3.
What are the key properties of 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine?
4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine has a molecular weight of 501.76 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azaspiro[2.4]heptane-4-carbaldehyde;benzene;5-[methyl-[(3-methyloxetan-3-yl)methyl]amino]hexanal;1-methylpyrrolidine is sourced from PubChem (CID 178108332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).