2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione

C22H21N3O7 — CID 108534833

IUPAC2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C22H21N3O7/c26-16-11-13(12-17(27)19(16)29)20(30)24-9-7-23(8-10-24)18(28)5-6-25-21(31)14-3-1-2-4-15(14)22(25)32/h1-4,11-12,26-27,29H,5-10H2
InChIKeyKQDJBKBTRKKTSU-UHFFFAOYSA-N
MW439.42 g/mol
LogP0.77
Rot. Bonds4

About 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione

2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione (PubChem CID 108534833) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
PubChem CID108534833
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C22H21N3O7/c26-16-11-13(12-17(27)19(16)29)20(30)24-9-7-23(8-10-24)18(28)5-6-25-21(31)14-3-1-2-4-15(14)22(25)32/h1-4,11-12,26-27,29H,5-10H2
InChIKeyKQDJBKBTRKKTSU-UHFFFAOYSA-N
XLogP0.77
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-[3-[4-(4-ethylbenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 46593384
2-[3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108534205
2-[2-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 108535195
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[4-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 108536794
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108534866
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
1-(4-methylphenyl)-4-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 108534832

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione (CID 108534833) is 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccccc2C1=O)N1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is KQDJBKBTRKKTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c26-16-11-13(12-17(27)19(16)29)20(30)24-9-7-23(8-10-24)18(28)5-6-25-21(31)14-3-1-2-4-15(14)22(25)32/h1-4,11-12,26-27,29H,5-10H2.
What are the key properties of 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione?
2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 439.42 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 108534833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).