About 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile
5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile (PubChem CID 163816372) has the molecular formula C24H30IN5O2
and a molecular weight of 547.44 g/mol. Its IUPAC name is 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile.
Molecular Properties
| Compound Name | 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile |
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| PubChem CID | 163816372 |
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| Molecular Formula | C24H30IN5O2 |
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| Molecular Weight | 547.44 g/mol |
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| Exact Mass | 547.14 |
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| IUPAC Name | 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile |
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| SMILES | CNC1(c2ccccc2)CCC2(CC1)CI(c1cnc(C#N)nc1)C(=O)N2CCCOC |
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| InChI | InChI=1S/C24H30IN5O2/c1-27-24(19-7-4-3-5-8-19)11-9-23(10-12-24)18-25(20-16-28-21(15-26)29-17-20)22(31)30(23)13-6-14-32-2/h3-5,7-8,16-17,27H,6,9-14,18H2,1-2H3 |
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| InChIKey | NRRFXVNNIKVKCL-UHFFFAOYSA-N |
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| XLogP | 3.92 |
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| TPSA | 91.14 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 547.44 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The IUPAC name of 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile (CID 163816372) is 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The canonical SMILES for 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile is CNC1(c2ccccc2)CCC2(CC1)CI(c1cnc(C#N)nc1)C(=O)N2CCCOC.
What is the InChIKey of 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
The InChIKey is NRRFXVNNIKVKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30IN5O2/c1-27-24(19-7-4-3-5-8-19)11-9-23(10-12-24)18-25(20-16-28-21(15-26)29-17-20)22(31)30(23)13-6-14-32-2/h3-5,7-8,16-17,27H,6,9-14,18H2,1-2H3.
What are the key properties of 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile?
5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile has a molecular weight of 547.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-3λ3-ioda-1-azaspiro[4.5]decan-3-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 163816372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).