1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride

C40H38ClNO4S2 — CID 45263315

IUPAC1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCCN1CCC=C(c1sccc1COc1cccc2ccccc12)c1sccc1COc1cccc2ccccc12
InChIInChI=1S/C40H37NO4S2.ClH/c42-40(43)35-17-5-6-22-41(35)23-9-16-34(38-30(20-24-46-38)26-44-36-18-7-12-28-10-1-3-14-32(28)36)39-31(21-25-47-39)27-45-37-19-8-13-29-11-2-4-15-33(29)37;/h1-4,7-8,10-16,18-21,24-25,35H,5-6,9,17,22-23,26-27H2,(H,42,43);1H
InChIKeyJGKCGZSKAHKUQQ-UHFFFAOYSA-N
MW696.33 g/mol
LogP10.46
Rot. Bonds12

About 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride

1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (PubChem CID 45263315) has the molecular formula C40H38ClNO4S2 and a molecular weight of 696.33 g/mol. Its IUPAC name is 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
PubChem CID45263315
Molecular FormulaC40H38ClNO4S2
Molecular Weight696.33 g/mol
Exact Mass695.19
IUPAC Name1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCCCN1CCC=C(c1sccc1COc1cccc2ccccc12)c1sccc1COc1cccc2ccccc12
InChIInChI=1S/C40H37NO4S2.ClH/c42-40(43)35-17-5-6-22-41(35)23-9-16-34(38-30(20-24-46-38)26-44-36-18-7-12-28-10-1-3-14-32(28)36)39-31(21-25-47-39)27-45-37-19-8-13-29-11-2-4-15-33(29)37;/h1-4,7-8,10-16,18-21,24-25,35H,5-6,9,17,22-23,26-27H2,(H,42,43);1H
InChIKeyJGKCGZSKAHKUQQ-UHFFFAOYSA-N
XLogP10.46
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.33
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride (CID 45263315) is 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCCCN1CCC=C(c1sccc1COc1cccc2ccccc12)c1sccc1COc1cccc2ccccc12.
What is the InChIKey of 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
The InChIKey is JGKCGZSKAHKUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37NO4S2.ClH/c42-40(43)35-17-5-6-22-41(35)23-9-16-34(38-30(20-24-46-38)26-44-36-18-7-12-28-10-1-3-14-32(28)36)39-31(21-25-47-39)27-45-37-19-8-13-29-11-2-4-15-33(29)37;/h1-4,7-8,10-16,18-21,24-25,35H,5-6,9,17,22-23,26-27H2,(H,42,43);1H.
What are the key properties of 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride?
1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride has a molecular weight of 696.33 g/mol, XLogP of 10.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis[3-(naphthalen-1-yloxymethyl)thiophen-2-yl]but-3-enyl]piperidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 45263315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).