(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one

C29H37N3O2S — CID 29152960

IUPAC(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
SMILESCSc1ccc(C[C@]2(CCC(=O)N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1
InChIInChI=1S/C29H37N3O2S/c1-35-26-10-6-22(7-11-26)21-29(14-12-27(33)30-29)15-13-28(34)32-18-16-31(17-19-32)25-9-8-23-4-2-3-5-24(23)20-25/h2-7,10-11,25H,8-9,12-21H2,1H3,(H,30,33)/t25-,29+/m0/s1
InChIKeyMRTWUVZRNMPVHK-ABYGYWHVSA-N
MW491.70 g/mol
LogP4.08
Rot. Bonds7

About (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one

(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one (PubChem CID 29152960) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
PubChem CID29152960
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC Name(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
SMILESCSc1ccc(C[C@]2(CCC(=O)N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1
InChIInChI=1S/C29H37N3O2S/c1-35-26-10-6-22(7-11-26)21-29(14-12-27(33)30-29)15-13-28(34)32-18-16-31(17-19-32)25-9-8-23-4-2-3-5-24(23)20-25/h2-7,10-11,25H,8-9,12-21H2,1H3,(H,30,33)/t25-,29+/m0/s1
InChIKeyMRTWUVZRNMPVHK-ABYGYWHVSA-N
XLogP4.08
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one with MolForge

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Related Compounds

(5R)-5-[(2-fluoro-5-methoxyphenyl)methyl]-5-[3-oxo-3-[4-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one
CID 125159587
N-(2,3-dihydro-1H-inden-2-yl)-3-[2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 45241782
(5S)-5-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-5-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 125176594
5-[(4-fluorophenyl)methyl]-5-[3-[4-(2-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45181644
5-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 45228364
5-benzyl-5-[3-[4-(2-fluorophenoxy)piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 45250215
N-benzyl-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[[(2S)-5-oxopyrrolidin-2-yl]methyl]propanamide
CID 42541591
5-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 45226329
5-benzyl-5-[3-oxo-3-(3-phenylmethoxypiperidin-1-yl)propyl]pyrrolidin-2-one
CID 45218860
N-[2-(cyclohexen-1-yl)ethyl]-3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]propanamide
CID 42463618
3-[(2R)-2-[(4-methylsulfanylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-[(R)-phenyl(pyridin-4-yl)methyl]propanamide
CID 42406204
(5S)-5-[(4-chlorophenyl)methyl]-5-[3-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
CID 42212296

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one?
The IUPAC name of (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one (CID 29152960) is (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one is CSc1ccc(C[C@]2(CCC(=O)N3CCN([C@H]4CCc5ccccc5C4)CC3)CCC(=O)N2)cc1.
What is the InChIKey of (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one?
The InChIKey is MRTWUVZRNMPVHK-ABYGYWHVSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-35-26-10-6-22(7-11-26)21-29(14-12-27(33)30-29)15-13-28(34)32-18-16-31(17-19-32)25-9-8-23-4-2-3-5-24(23)20-25/h2-7,10-11,25H,8-9,12-21H2,1H3,(H,30,33)/t25-,29+/m0/s1.
What are the key properties of (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one?
(5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one has a molecular weight of 491.70 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-methylsulfanylphenyl)methyl]-5-[3-oxo-3-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 29152960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).