4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide

C23H24N4O4 — CID 46473246

IUPAC4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(N3CCNC(=O)C3)cc1)C2=O
InChIInChI=1S/C23H24N4O4/c1-15-4-9-18-19(13-15)23(31)27(22(18)30)11-2-3-20(28)25-16-5-7-17(8-6-16)26-12-10-24-21(29)14-26/h4-9,13H,2-3,10-12,14H2,1H3,(H,24,29)(H,25,28)
InChIKeyIQZCUHKWCOJWEK-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.95
Rot. Bonds6

About 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide

4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide (PubChem CID 46473246) has the molecular formula C23H24N4O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide.

Molecular Properties

Compound Name4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide
PubChem CID46473246
Molecular FormulaC23H24N4O4
Molecular Weight420.47 g/mol
Exact Mass420.18
IUPAC Name4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(N3CCNC(=O)C3)cc1)C2=O
InChIInChI=1S/C23H24N4O4/c1-15-4-9-18-19(13-15)23(31)27(22(18)30)11-2-3-20(28)25-16-5-7-17(8-6-16)26-12-10-24-21(29)14-26/h4-9,13H,2-3,10-12,14H2,1H3,(H,24,29)(H,25,28)
InChIKeyIQZCUHKWCOJWEK-UHFFFAOYSA-N
XLogP1.95
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[6-(3-oxopiperazin-1-yl)-3-pyridinyl]propanamide
CID 38940722
N-[4-(methylcarbamoylamino)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55520752
N-(3,4-dimethylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27167782
N-[4-(dimethylsulfamoyl)phenyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 30436881
N-(3,4-dimethoxyphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27537877
N-(3-fluorophenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 29371362
N-(4-imidazol-1-ylphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 37186591
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-pyridin-2-ylbutanamide
CID 51266037
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
N-(3-fluoro-4-imidazol-1-ylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55855859
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 39727631
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(2,4-dimethylphenyl)butanamide
CID 30426290

Frequently Asked Questions

What is the IUPAC name of 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide?
The IUPAC name of 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide (CID 46473246) is 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide.
What is the SMILES notation for 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide?
The canonical SMILES for 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide is Cc1ccc2c(c1)C(=O)N(CCCC(=O)Nc1ccc(N3CCNC(=O)C3)cc1)C2=O.
What is the InChIKey of 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide?
The InChIKey is IQZCUHKWCOJWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4/c1-15-4-9-18-19(13-15)23(31)27(22(18)30)11-2-3-20(28)25-16-5-7-17(8-6-16)26-12-10-24-21(29)14-26/h4-9,13H,2-3,10-12,14H2,1H3,(H,24,29)(H,25,28).
What are the key properties of 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide?
4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide has a molecular weight of 420.47 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methyl-1,3-dioxoisoindol-2-yl)-N-[4-(3-oxopiperazin-1-yl)phenyl]butanamide is sourced from PubChem (CID 46473246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).