About N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide
N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 130200558) has the molecular formula C25H37N5O3
and a molecular weight of 455.60 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide.
Molecular Properties
| Compound Name | N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide |
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| PubChem CID | 130200558 |
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| Molecular Formula | C25H37N5O3 |
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| Molecular Weight | 455.60 g/mol |
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| Exact Mass | 455.29 |
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| IUPAC Name | N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide |
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| SMILES | COCCCN1C(=O)N(CC(=O)NCCC#N)CC12CCC(c1ccccc1)(N(C)C)CC2 |
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| InChI | InChI=1S/C25H37N5O3/c1-28(2)25(21-9-5-4-6-10-21)13-11-24(12-14-25)20-29(19-22(31)27-16-7-15-26)23(32)30(24)17-8-18-33-3/h4-6,9-10H,7-8,11-14,16-20H2,1-3H3,(H,27,31) |
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| InChIKey | NLHBCUDUDANMIK-UHFFFAOYSA-N |
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| XLogP | 2.56 |
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| TPSA | 88.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 455.60 |
| LogP ≤ 5 | 2.56 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
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 N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide (CID 130200558) is N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide is COCCCN1C(=O)N(CC(=O)NCCC#N)CC12CCC(c1ccccc1)(N(C)C)CC2.
What is the InChIKey of N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is NLHBCUDUDANMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O3/c1-28(2)25(21-9-5-4-6-10-21)13-11-24(12-14-25)20-29(19-22(31)27-16-7-15-26)23(32)30(24)17-8-18-33-3/h4-6,9-10H,7-8,11-14,16-20H2,1-3H3,(H,27,31).
What are the key properties of N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide?
N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 455.60 g/mol, XLogP of 2.56, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[8-(dimethylamino)-1-(3-methoxypropyl)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 130200558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).