About bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride
bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride (PubChem CID 159451776) has the molecular formula C48H67ClN6O4
and a molecular weight of 827.55 g/mol. Its IUPAC name is bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride.
Molecular Properties
| Compound Name | bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride |
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| PubChem CID | 159451776 |
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| Molecular Formula | C48H67ClN6O4 |
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| Molecular Weight | 827.55 g/mol |
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| Exact Mass | 826.49 |
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| IUPAC Name | bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride |
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| SMILES | Cl.c1ccc(COCCC[C@@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.c1ccc(COCCC[C@@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1 |
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| InChI | InChI=1S/2C24H33N3O2.ClH/c2*1-2-6-21(7-3-1)18-28-13-5-8-20-10-12-27(17-20)23-14-24(16-25-15-23)29-19-22-9-4-11-26-22;/h2*1-3,6-7,14-16,20,22,26H,4-5,8-13,17-19H2;1H/t2*20-,22+;/m11./s1 |
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| InChIKey | BKBNAPALVDNLGS-YTIQLETHSA-N |
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| XLogP | 8.49 |
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| TPSA | 93.24 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 827.55 |
| LogP ≤ 5 | 8.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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 bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The IUPAC name of bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride (CID 159451776) is bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride.
What is the SMILES notation for bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The canonical SMILES for bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride is Cl.c1ccc(COCCC[C@@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.c1ccc(COCCC[C@@H]2CCN(c3cncc(OC[C@@H]4CCCN4)c3)C2)cc1.
What is the InChIKey of bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
The InChIKey is BKBNAPALVDNLGS-YTIQLETHSA-N. The full InChI is InChI=1S/2C24H33N3O2.ClH/c2*1-2-6-21(7-3-1)18-28-13-5-8-20-10-12-27(17-20)23-14-24(16-25-15-23)29-19-22-9-4-11-26-22;/h2*1-3,6-7,14-16,20,22,26H,4-5,8-13,17-19H2;1H/t2*20-,22+;/m11./s1.
What are the key properties of bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride?
bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride has a molecular weight of 827.55 g/mol, XLogP of 8.49, 20 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(3R)-3-(3-phenylmethoxypropyl)pyrrolidin-1-yl]-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine);hydrochloride is sourced from PubChem (CID 159451776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).