(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one

C19H25N3O3 — CID 767041

IUPAC(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C19H25N3O3/c1-13-3-5-15(6-4-13)17-16(14(2)23)18(24)19(25)22(17)12-11-21-9-7-20-8-10-21/h3-6,17,20,24H,7-12H2,1-2H3/t17-/m0/s1
InChIKeyTVLKJYCDFWYJQV-KRWDZBQOSA-N
MW343.43 g/mol
LogP1.18
Rot. Bonds5

About (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one

(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one (PubChem CID 767041) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
PubChem CID767041
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
SMILESCC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccc(C)cc1
InChIInChI=1S/C19H25N3O3/c1-13-3-5-15(6-4-13)17-16(14(2)23)18(24)19(25)22(17)12-11-21-9-7-20-8-10-21/h3-6,17,20,24H,7-12H2,1-2H3/t17-/m0/s1
InChIKeyTVLKJYCDFWYJQV-KRWDZBQOSA-N
XLogP1.18
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792669
(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1130573
3-acetyl-2-(3-fluorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 567238
(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(3-oxobutyl)-2H-pyrrol-5-one
CID 59367481
3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 567242
3-acetyl-4-hydroxy-2-(2-methoxyphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one
CID 2878429
2-[(2R)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7429071
3-[(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-5-oxo-2H-pyrrol-1-yl]propanoate
CID 6922877
3-acetyl-4-hydroxy-2-pyridin-4-yl-1-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-5-one
CID 75792605
methyl 4-[3-acetyl-4-hydroxy-5-oxo-1-(2-piperidin-1-ylethyl)-2H-pyrrol-2-yl]benzoate
CID 75792675
3-acetyl-2-(4-fluorophenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 3141342
4-hydroxy-2-(4-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 75793585

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one (CID 767041) is (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one is CC(=O)C1=C(O)C(=O)N(CCN2CCNCC2)[C@H]1c1ccc(C)cc1.
What is the InChIKey of (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one?
The InChIKey is TVLKJYCDFWYJQV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-13-3-5-15(6-4-13)17-16(14(2)23)18(24)19(25)22(17)12-11-21-9-7-20-8-10-21/h3-6,17,20,24H,7-12H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one?
(2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one has a molecular weight of 343.43 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetyl-4-hydroxy-2-(4-methylphenyl)-1-(2-piperazin-1-ylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 767041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).