About 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid
3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid (PubChem CID 76956202) has the molecular formula C36H46N2O4
and a molecular weight of 570.77 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid |
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| PubChem CID | 76956202 |
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| Molecular Formula | C36H46N2O4 |
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| Molecular Weight | 570.77 g/mol |
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| Exact Mass | 570.35 |
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| IUPAC Name | 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid |
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| SMILES | CC1(C)CCCN(CCCCOc2ccc(C3CCN(C(=O)c4ccc(CCC(=O)O)c5ccccc45)CC3)cc2)C1 |
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| InChI | InChI=1S/C36H46N2O4/c1-36(2)20-7-22-37(26-36)21-5-6-25-42-30-14-10-27(11-15-30)28-18-23-38(24-19-28)35(41)33-16-12-29(13-17-34(39)40)31-8-3-4-9-32(31)33/h3-4,8-12,14-16,28H,5-7,13,17-26H2,1-2H3,(H,39,40) |
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| InChIKey | FUQNVLVKZFXFNI-UHFFFAOYSA-N |
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| XLogP | 7.16 |
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| TPSA | 70.08 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.77 |
| LogP ≤ 5 | 7.16 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid?
The IUPAC name of 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid (CID 76956202) is 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid is CC1(C)CCCN(CCCCOc2ccc(C3CCN(C(=O)c4ccc(CCC(=O)O)c5ccccc45)CC3)cc2)C1.
What is the InChIKey of 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid?
The InChIKey is FUQNVLVKZFXFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O4/c1-36(2)20-7-22-37(26-36)21-5-6-25-42-30-14-10-27(11-15-30)28-18-23-38(24-19-28)35(41)33-16-12-29(13-17-34(39)40)31-8-3-4-9-32(31)33/h3-4,8-12,14-16,28H,5-7,13,17-26H2,1-2H3,(H,39,40).
What are the key properties of 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid?
3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid has a molecular weight of 570.77 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[4-(3,3-dimethylpiperidin-1-yl)butoxy]phenyl]piperidine-1-carbonyl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 76956202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).