1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane

C25H32N4O3 — CID 142160251

IUPAC1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane
SMILESC=C(C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C)c1c(C)ccnc1NC.CC
InChIInChI=1S/C23H26N4O3.C2H6/c1-15-10-11-25-21(24-4)19(15)17(3)20(28)23(30)27-13-12-26(14-16(27)2)22(29)18-8-6-5-7-9-18;1-2/h5-11,16H,3,12-14H2,1-2,4H3,(H,24,25);1-2H3/t16-;/m1./s1
InChIKeyJSTRPUJIIKSLTI-PKLMIRHRSA-N
MW436.56 g/mol
LogP3.41
Rot. Bonds5

About 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane (PubChem CID 142160251) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane.

Molecular Properties

Compound Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane
PubChem CID142160251
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane
SMILESC=C(C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C)c1c(C)ccnc1NC.CC
InChIInChI=1S/C23H26N4O3.C2H6/c1-15-10-11-25-21(24-4)19(15)17(3)20(28)23(30)27-13-12-26(14-16(27)2)22(29)18-8-6-5-7-9-18;1-2/h5-11,16H,3,12-14H2,1-2,4H3,(H,24,25);1-2H3/t16-;/m1./s1
InChIKeyJSTRPUJIIKSLTI-PKLMIRHRSA-N
XLogP3.41
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(4-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 22893807
1-(4-benzoyl-2-methylpiperazin-1-yl)propane-1,2-dione
CID 23568523
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 5495835
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(6-chloro-3-pyridinyl)ethane-1,2-dione
CID 24993834
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-ethyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 70934763
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(4-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)ethane-1,2-dione
CID 5495813
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-isocyanoethanone
CID 23545878
(3S)-4-benzoyl-3-methylpiperazine-1-carboxylic acid
CID 68755834
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-[4-(4-hydroxy-2-methylbutan-2-yl)oxy-1H-pyrrolo[2,3-b]pyridin-3-yl]ethane-1,2-dione
CID 137444789
3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-pyrrolo[3,2-b]pyridine-7-carbaldehyde
CID 161289357
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 67478525
1-(1,3-benzothiazol-2-yl)-2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]ethane-1,2-dione
CID 11618118

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane?
The IUPAC name of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane (CID 142160251) is 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane.
What is the SMILES notation for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane?
The canonical SMILES for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane is C=C(C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C)c1c(C)ccnc1NC.CC.
What is the InChIKey of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane?
The InChIKey is JSTRPUJIIKSLTI-PKLMIRHRSA-N. The full InChI is InChI=1S/C23H26N4O3.C2H6/c1-15-10-11-25-21(24-4)19(15)17(3)20(28)23(30)27-13-12-26(14-16(27)2)22(29)18-8-6-5-7-9-18;1-2/h5-11,16H,3,12-14H2,1-2,4H3,(H,24,25);1-2H3/t16-;/m1./s1.
What are the key properties of 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane?
1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane has a molecular weight of 436.56 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-3-[4-methyl-2-(methylamino)-3-pyridinyl]but-3-ene-1,2-dione;ethane is sourced from PubChem (CID 142160251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).