2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide

C27H28N4O6 — CID 142327554

IUPAC2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(C(=O)CCc4ccc(C=O)cc4)CC3)cc2C1=O
InChIInChI=1S/C27H28N4O6/c28-25(35)23(2-1-15-32)31-26(36)21-9-8-20(16-22(21)27(31)37)29-11-13-30(14-12-29)24(34)10-7-18-3-5-19(17-33)6-4-18/h3-6,8-9,15-17,23H,1-2,7,10-14H2,(H2,28,35)
InChIKeyUJKSDJGFOMHYTA-UHFFFAOYSA-N
MW504.54 g/mol
LogP1.21
Rot. Bonds10

About 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide

2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide (PubChem CID 142327554) has the molecular formula C27H28N4O6 and a molecular weight of 504.54 g/mol. Its IUPAC name is 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
PubChem CID142327554
Molecular FormulaC27H28N4O6
Molecular Weight504.54 g/mol
Exact Mass504.20
IUPAC Name2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
SMILESNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(C(=O)CCc4ccc(C=O)cc4)CC3)cc2C1=O
InChIInChI=1S/C27H28N4O6/c28-25(35)23(2-1-15-32)31-26(36)21-9-8-20(16-22(21)27(31)37)29-11-13-30(14-12-29)24(34)10-7-18-3-5-19(17-33)6-4-18/h3-6,8-9,15-17,23H,1-2,7,10-14H2,(H2,28,35)
InChIKeyUJKSDJGFOMHYTA-UHFFFAOYSA-N
XLogP1.21
TPSA138.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
CID 134581873
2-[5-fluoro-6-(3-formylazetidin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 155219303
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
2-[5-(2,3-dihydrofuran-2-ylmethylamino)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 89122608
1-[4-(3-bromo-4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 113077319
4-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]benzonitrile
CID 41388591
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
3-(3,4-dimethoxyphenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113075310
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 27040811
2-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propanamide
CID 110750495
3-(4-ethylphenyl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 41448906
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The IUPAC name of 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide (CID 142327554) is 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide is NC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(C(=O)CCc4ccc(C=O)cc4)CC3)cc2C1=O.
What is the InChIKey of 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
The InChIKey is UJKSDJGFOMHYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O6/c28-25(35)23(2-1-15-32)31-26(36)21-9-8-20(16-22(21)27(31)37)29-11-13-30(14-12-29)24(34)10-7-18-3-5-19(17-33)6-4-18/h3-6,8-9,15-17,23H,1-2,7,10-14H2,(H2,28,35).
What are the key properties of 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide?
2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide has a molecular weight of 504.54 g/mol, XLogP of 1.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[3-(4-formylphenyl)propanoyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 142327554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).