2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

C28H23N5O3 — CID 664563

IUPAC2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H23N5O3/c34-24(18-33-27(35)22-12-6-7-13-23(22)28(33)36)31-14-16-32(17-15-31)26-21-11-5-4-10-20(21)25(29-30-26)19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKeyIXQKLGBUUZVOSE-UHFFFAOYSA-N
MW477.52 g/mol
LogP3.24
Rot. Bonds4

About 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione

2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 664563) has the molecular formula C28H23N5O3 and a molecular weight of 477.52 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID664563
Molecular FormulaC28H23N5O3
Molecular Weight477.52 g/mol
Exact Mass477.18
IUPAC Name2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1
InChIInChI=1S/C28H23N5O3/c34-24(18-33-27(35)22-12-6-7-13-23(22)28(33)36)31-14-16-32(17-15-31)26-21-11-5-4-10-20(21)25(29-30-26)19-8-2-1-3-9-19/h1-13H,14-18H2
InChIKeyIXQKLGBUUZVOSE-UHFFFAOYSA-N
XLogP3.24
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 2952093
2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39950031
N-methyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 123439855
N-phenyl-4-(4-phenylphthalazin-1-yl)piperazine-1-carboxamide
CID 2951839
(2-chlorophenyl)-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]methanone
CID 6407348
1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251406
2-[2-[4-[6-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 122334072
1-(4-methylpiperazin-1-yl)-4-phenylphthalazine;hydrochloride
CID 45261463
3-amino-4-[4-[4-(4-chlorophenyl)phthalazin-1-yl]piperazin-1-yl]-4-oxobutanoic acid
CID 134470834
2-[2-oxo-2-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione
CID 122343794
2-[2-[16-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-2-oxoethyl]isoindole-1,3-dione
CID 2829028
2-[2-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 121023220

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione (CID 664563) is 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccccc2C1=O)N1CCN(c2nnc(-c3ccccc3)c3ccccc23)CC1.
What is the InChIKey of 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is IXQKLGBUUZVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O3/c34-24(18-33-27(35)22-12-6-7-13-23(22)28(33)36)31-14-16-32(17-15-31)26-21-11-5-4-10-20(21)25(29-30-26)19-8-2-1-3-9-19/h1-13H,14-18H2.
What are the key properties of 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 477.52 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-(4-phenylphthalazin-1-yl)piperazin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 664563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).