About 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile
5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile (PubChem CID 66783254) has the molecular formula C28H35N5O3
and a molecular weight of 489.62 g/mol. Its IUPAC name is 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile.
Molecular Properties
| Compound Name | 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile |
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| PubChem CID | 66783254 |
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| Molecular Formula | C28H35N5O3 |
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| Molecular Weight | 489.62 g/mol |
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| Exact Mass | 489.27 |
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| IUPAC Name | 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile |
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| SMILES | C[C@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2cncc(C#N)c2)C(=O)CO3)cc1 |
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| InChI | InChI=1S/C28H35N5O3/c1-22-4-2-11-31(22)12-3-15-35-26-7-5-24(6-8-26)32-13-9-28(10-14-32)21-33(27(34)20-36-28)25-16-23(17-29)18-30-19-25/h5-8,16,18-19,22H,2-4,9-15,20-21H2,1H3/t22-/m0/s1 |
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| InChIKey | LYWALYPOBCUZTA-QFIPXVFZSA-N |
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| XLogP | 3.61 |
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| TPSA | 81.93 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 489.62 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile?
The IUPAC name of 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile (CID 66783254) is 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile is C[C@H]1CCCN1CCCOc1ccc(N2CCC3(CC2)CN(c2cncc(C#N)c2)C(=O)CO3)cc1.
What is the InChIKey of 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile?
The InChIKey is LYWALYPOBCUZTA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-22-4-2-11-31(22)12-3-15-35-26-7-5-24(6-8-26)32-13-9-28(10-14-32)21-33(27(34)20-36-28)25-16-23(17-29)18-30-19-25/h5-8,16,18-19,22H,2-4,9-15,20-21H2,1H3/t22-/m0/s1.
What are the key properties of 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile?
5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile has a molecular weight of 489.62 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-[4-[3-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3-oxo-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 66783254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).