About 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride
3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride (PubChem CID 175549379) has the molecular formula C26H39ClN6O3
and a molecular weight of 519.09 g/mol. Its IUPAC name is 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride.
Molecular Properties
| Compound Name | 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride |
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| PubChem CID | 175549379 |
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| Molecular Formula | C26H39ClN6O3 |
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| Molecular Weight | 519.09 g/mol |
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| Exact Mass | 518.28 |
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| IUPAC Name | 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride |
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| SMILES | COc1cc(N2CCC(CN3CCC4(CCNCC4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-].Cl |
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| InChI | InChI=1S/C26H38N6O3.ClH/c1-29-19-21(17-28-29)22-15-24(32(33)34)25(35-2)16-23(22)31-11-3-20(4-12-31)18-30-13-7-26(8-14-30)5-9-27-10-6-26;/h15-17,19-20,27H,3-14,18H2,1-2H3;1H |
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| InChIKey | LUXLPTYPNLNRIB-UHFFFAOYSA-N |
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| XLogP | 4.11 |
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| TPSA | 88.70 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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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 | 519.09 |
| LogP ≤ 5 | 4.11 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride?
The IUPAC name of 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride (CID 175549379) is 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride.
What is the SMILES notation for 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride?
The canonical SMILES for 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride is COc1cc(N2CCC(CN3CCC4(CCNCC4)CC3)CC2)c(-c2cnn(C)c2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride?
The InChIKey is LUXLPTYPNLNRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O3.ClH/c1-29-19-21(17-28-29)22-15-24(32(33)34)25(35-2)16-23(22)31-11-3-20(4-12-31)18-30-13-7-26(8-14-30)5-9-27-10-6-26;/h15-17,19-20,27H,3-14,18H2,1-2H3;1H.
What are the key properties of 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride?
3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride has a molecular weight of 519.09 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[5-methoxy-2-(1-methylpyrazol-4-yl)-4-nitrophenyl]piperidin-4-yl]methyl]-3,9-diazaspiro[5.5]undecane;hydrochloride is sourced from PubChem (CID 175549379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).