2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione

C21H20N4O4 — CID 108533130

IUPAC2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(C(=O)c2cccnc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N4O4/c1-14(25-20(28)16-6-2-3-7-17(16)21(25)29)18(26)23-9-11-24(12-10-23)19(27)15-5-4-8-22-13-15/h2-8,13-14H,9-12H2,1H3
InChIKeyXFHIKYNDIAOWLZ-UHFFFAOYSA-N
MW392.42 g/mol
LogP1.05
Rot. Bonds3

About 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione

2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 108533130) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
PubChem CID108533130
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCN(C(=O)c2cccnc2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N4O4/c1-14(25-20(28)16-6-2-3-7-17(16)21(25)29)18(26)23-9-11-24(12-10-23)19(27)15-5-4-8-22-13-15/h2-8,13-14H,9-12H2,1H3
InChIKeyXFHIKYNDIAOWLZ-UHFFFAOYSA-N
XLogP1.05
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[1-[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108535007
N-propan-2-yl-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzamide
CID 136519238
[4-(2-methylpropyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 60590538
2-[(2R)-1-[13-[(2R)-2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4,10-trioxa-7,13-diazacyclopentadec-7-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7073934
2-[1-oxo-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione
CID 23739700
2-oxo-2-[4-(pyridine-3-carbonyl)piperazin-1-yl]acetic acid
CID 28706038
(4-propan-2-ylsulfanylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802950
[4-(2-hydroxybenzoyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 108533126
2,2-dimethyl-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 84550110
N-[1-[2-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]pyrazine-2-carboxamide
CID 108557373
2-[4-oxo-4-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108543457
N-ethyl-N-propan-2-yl-4-(pyridine-3-carbonyl)piperazine-1-carboxamide
CID 75507541

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione (CID 108533130) is 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCN(C(=O)c2cccnc2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione?
The InChIKey is XFHIKYNDIAOWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-14(25-20(28)16-6-2-3-7-17(16)21(25)29)18(26)23-9-11-24(12-10-23)19(27)15-5-4-8-22-13-15/h2-8,13-14H,9-12H2,1H3.
What are the key properties of 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione?
2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 392.42 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 108533130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).