About (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
(3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 45263290) has the molecular formula C32H46ClNO4S2
and a molecular weight of 608.31 g/mol. Its IUPAC name is (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
Molecular Properties
| Compound Name | (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride |
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| PubChem CID | 45263290 |
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| Molecular Formula | C32H46ClNO4S2 |
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| Molecular Weight | 608.31 g/mol |
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| Exact Mass | 607.26 |
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| IUPAC Name | (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride |
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| SMILES | Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COC2CCCCC2)c2sccc2COC2CCCCC2)C1 |
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| InChI | InChI=1S/C32H45NO4S2.ClH/c34-32(35)24-9-7-17-33(21-24)18-8-14-29(30-25(15-19-38-30)22-36-27-10-3-1-4-11-27)31-26(16-20-39-31)23-37-28-12-5-2-6-13-28;/h14-16,19-20,24,27-28H,1-13,17-18,21-23H2,(H,34,35);1H/t24-;/m1./s1 |
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| InChIKey | JQXNEEMLCNSLRH-GJFSDDNBSA-N |
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| XLogP | 8.55 |
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| TPSA | 59.00 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 608.31 |
| LogP ≤ 5 | 8.55 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 45263290) is (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COC2CCCCC2)c2sccc2COC2CCCCC2)C1.
What is the InChIKey of (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is JQXNEEMLCNSLRH-GJFSDDNBSA-N. The full InChI is InChI=1S/C32H45NO4S2.ClH/c34-32(35)24-9-7-17-33(21-24)18-8-14-29(30-25(15-19-38-30)22-36-27-10-3-1-4-11-27)31-26(16-20-39-31)23-37-28-12-5-2-6-13-28;/h14-16,19-20,24,27-28H,1-13,17-18,21-23H2,(H,34,35);1H/t24-;/m1./s1.
What are the key properties of (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 608.31 g/mol, XLogP of 8.55, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4,4-bis[3-(cyclohexyloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).