3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one

C27H33N3O3 — CID 108713253

IUPAC3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C27H33N3O3/c1-18-7-6-8-19(17-18)23-22(25(32)27(2,3)4)24(31)26(33)30(23)21-11-9-20(10-12-21)29-15-13-28(5)14-16-29/h6-12,17,23,31H,13-16H2,1-5H3
InChIKeyOBMQGUCXSODMJP-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.26
Rot. Bonds4

About 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one

3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one (PubChem CID 108713253) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
PubChem CID108713253
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C27H33N3O3/c1-18-7-6-8-19(17-18)23-22(25(32)27(2,3)4)24(31)26(33)30(23)21-11-9-20(10-12-21)29-15-13-28(5)14-16-29/h6-12,17,23,31H,13-16H2,1-5H3
InChIKeyOBMQGUCXSODMJP-UHFFFAOYSA-N
XLogP4.26
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(4-methoxyphenyl)-2-(3-methylphenyl)-2H-pyrrol-5-one
CID 108584249
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one
CID 108713280
(4E)-4-[hydroxy(phenyl)methylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713207
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108632634
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-2H-pyrrol-5-one
CID 108575685
1-(4-chlorophenyl)-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108638973
methyl 2-[4-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-hydroxyphenyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetate
CID 108681919
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methylphenyl)-1-(4-pyrrolidin-1-ylphenyl)-2H-pyrrol-5-one
CID 108669873
(4Z)-4-[(3-tert-butyl-4-methoxyphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713208
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-(3-methylphenyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 108702100
(4Z)-4-[(4-fluoro-3-methylphenyl)-hydroxymethylidene]-5-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolidine-2,3-dione
CID 108713242
3-(2,2-dimethylpropanoyl)-4-hydroxy-1-phenyl-2-(3-propan-2-yloxyphenyl)-2H-pyrrol-5-one
CID 108586506

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one (CID 108713253) is 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)C(C)(C)C)=C(O)C(=O)N2c2ccc(N3CCN(C)CC3)cc2)c1.
What is the InChIKey of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one?
The InChIKey is OBMQGUCXSODMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18-7-6-8-19(17-18)23-22(25(32)27(2,3)4)24(31)26(33)30(23)21-11-9-20(10-12-21)29-15-13-28(5)14-16-29/h6-12,17,23,31H,13-16H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one?
3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one has a molecular weight of 447.58 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(3-methylphenyl)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 108713253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).