(4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride

C21H21ClN2O2S — CID 66709280

IUPAC(4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)c1ccc(-c2cccnc2)s1.Cl
InChIInChI=1S/C21H20N2O2S.ClH/c1-23-19(24)12-16(14-6-3-2-4-7-14)20(23)21(25)18-10-9-17(26-18)15-8-5-11-22-13-15;/h2-11,13,16,20-21,25H,12H2,1H3;1H/t16-,20-,21?;/m1./s1
InChIKeyVFPMYWLVNBTCHQ-RVTMQXLESA-N
MW400.93 g/mol
LogP4.28
Rot. Bonds4

About (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride

(4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride (PubChem CID 66709280) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride
PubChem CID66709280
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name(4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride
SMILESCN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)c1ccc(-c2cccnc2)s1.Cl
InChIInChI=1S/C21H20N2O2S.ClH/c1-23-19(24)12-16(14-6-3-2-4-7-14)20(23)21(25)18-10-9-17(26-18)15-8-5-11-22-13-15;/h2-11,13,16,20-21,25H,12H2,1H3;1H/t16-,20-,21?;/m1./s1
InChIKeyVFPMYWLVNBTCHQ-RVTMQXLESA-N
XLogP4.28
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 22677672
(4R,5R)-5-[[5-(3-aminophenyl)thiophen-2-yl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 66708859
(1-methyl-3-phenylpyrrolidin-2-yl)-(5-pyridin-3-ylthiophen-2-yl)methanol
CID 123577001
5-[(S)-hydroxy-[(2R,3R)-1-methyl-5-oxo-3-phenylpyrrolidin-2-yl]methyl]-N-phenylthiophene-2-carboxamide
CID 86587928
(4R,5R)-5-[(S)-fluoro(thiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 59066471
(2R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid;(3S)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 160516256
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 671219
2-[(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidin-3-yl]acetic acid
CID 96597128
(2R,3R)-1-methyl-5-oxo-N-(4-phenyl-5-propan-2-yl-1,3-thiazol-2-yl)-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 96546806
1-(5-pyridin-3-ylthiophen-2-yl)butan-1-amine
CID 70832725
(2S,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 98005945
(2R,3R)-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
CID 16744276

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride?
The IUPAC name of (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride (CID 66709280) is (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride is CN1C(=O)C[C@H](c2ccccc2)[C@@H]1C(O)c1ccc(-c2cccnc2)s1.Cl.
What is the InChIKey of (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride?
The InChIKey is VFPMYWLVNBTCHQ-RVTMQXLESA-N. The full InChI is InChI=1S/C21H20N2O2S.ClH/c1-23-19(24)12-16(14-6-3-2-4-7-14)20(23)21(25)18-10-9-17(26-18)15-8-5-11-22-13-15;/h2-11,13,16,20-21,25H,12H2,1H3;1H/t16-,20-,21?;/m1./s1.
What are the key properties of (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride?
(4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[hydroxy-(5-pyridin-3-ylthiophen-2-yl)methyl]-1-methyl-4-phenylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 66709280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).