About [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid
[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid (PubChem CID 157153700) has the molecular formula C34H45N3O4
and a molecular weight of 559.75 g/mol. Its IUPAC name is [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid.
Molecular Properties
| Compound Name | [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid |
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| PubChem CID | 157153700 |
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| Molecular Formula | C34H45N3O4 |
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| Molecular Weight | 559.75 g/mol |
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| Exact Mass | 559.34 |
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| IUPAC Name | [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid |
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| SMILES | CC1(C)CCCN(CCCOc2ccc(CCN3CCN(C(=O)c4cccc5ccccc45)CC3)cc2)C1.O=CO |
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| InChI | InChI=1S/C33H43N3O2.CH2O2/c1-33(2)17-6-18-35(26-33)19-7-25-38-29-14-12-27(13-15-29)16-20-34-21-23-36(24-22-34)32(37)31-11-5-9-28-8-3-4-10-30(28)31;2-1-3/h3-5,8-15H,6-7,16-26H2,1-2H3;1H,(H,2,3) |
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| InChIKey | ALODETDXJWCWMP-UHFFFAOYSA-N |
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| XLogP | 5.43 |
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| TPSA | 73.32 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 559.75 |
| LogP ≤ 5 | 5.43 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The IUPAC name of [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid (CID 157153700) is [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid.
What is the SMILES notation for [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The canonical SMILES for [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid is CC1(C)CCCN(CCCOc2ccc(CCN3CCN(C(=O)c4cccc5ccccc45)CC3)cc2)C1.O=CO.
What is the InChIKey of [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
The InChIKey is ALODETDXJWCWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O2.CH2O2/c1-33(2)17-6-18-35(26-33)19-7-25-38-29-14-12-27(13-15-29)16-20-34-21-23-36(24-22-34)32(37)31-11-5-9-28-8-3-4-10-30(28)31;2-1-3/h3-5,8-15H,6-7,16-26H2,1-2H3;1H,(H,2,3).
What are the key properties of [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid?
[4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid has a molecular weight of 559.75 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[3-(3,3-dimethylpiperidin-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]-naphthalen-1-ylmethanone;formic acid is sourced from PubChem (CID 157153700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).