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

C34H38ClNO4S2 — CID 11678945

IUPAC(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)C1
InChIInChI=1S/C34H37NO4S2.ClH/c36-34(37)28-13-7-17-35(21-28)18-8-14-31(32-29(15-19-40-32)24-38-22-26-9-3-1-4-10-26)33-30(16-20-41-33)25-39-23-27-11-5-2-6-12-27;/h1-6,9-12,14-16,19-20,28H,7-8,13,17-18,21-25H2,(H,36,37);1H/t28-;/m1./s1
InChIKeyWJAAYYCHVLKPJS-LNLSOMNWSA-N
MW624.27 g/mol
LogP8.28
Rot. Bonds14

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

(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (PubChem CID 11678945) has the molecular formula C34H38ClNO4S2 and a molecular weight of 624.27 g/mol. Its IUPAC name is (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
PubChem CID11678945
Molecular FormulaC34H38ClNO4S2
Molecular Weight624.27 g/mol
Exact Mass623.19
IUPAC Name(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)C1
InChIInChI=1S/C34H37NO4S2.ClH/c36-34(37)28-13-7-17-35(21-28)18-8-14-31(32-29(15-19-40-32)24-38-22-26-9-3-1-4-10-26)33-30(16-20-41-33)25-39-23-27-11-5-2-6-12-27;/h1-6,9-12,14-16,19-20,28H,7-8,13,17-18,21-25H2,(H,36,37);1H/t28-;/m1./s1
InChIKeyWJAAYYCHVLKPJS-LNLSOMNWSA-N
XLogP8.28
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.27
LogP ≤ 58.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride (CID 11678945) is (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@H]1CCCN(CCC=C(c2sccc2COCc2ccccc2)c2sccc2COCc2ccccc2)C1.
What is the InChIKey of (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is WJAAYYCHVLKPJS-LNLSOMNWSA-N. The full InChI is InChI=1S/C34H37NO4S2.ClH/c36-34(37)28-13-7-17-35(21-28)18-8-14-31(32-29(15-19-40-32)24-38-22-26-9-3-1-4-10-26)33-30(16-20-41-33)25-39-23-27-11-5-2-6-12-27;/h1-6,9-12,14-16,19-20,28H,7-8,13,17-18,21-25H2,(H,36,37);1H/t28-;/m1./s1.
What are the key properties of (3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride?
(3R)-1-[4,4-bis[3-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 624.27 g/mol, XLogP of 8.28, 14 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-(phenylmethoxymethyl)thiophen-2-yl]but-3-enyl]piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 11678945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).