2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione

C21H21N4O3+ — CID 9254897

IUPAC2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione
SMILESC=CCN1C(=O)c2ccc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)cc2C1=O
InChIInChI=1S/C21H20N4O3/c1-2-9-25-20(27)17-4-3-15(14-18(17)21(25)28)19(26)24-12-10-23(11-13-24)16-5-7-22-8-6-16/h2-8,14H,1,9-13H2/p+1
InChIKeyFSSXBJQSNLZOOW-UHFFFAOYSA-O
MW377.42 g/mol
LogP1.25
Rot. Bonds4

About 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione

2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione (PubChem CID 9254897) has the molecular formula C21H21N4O3+ and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione
PubChem CID9254897
Molecular FormulaC21H21N4O3+
Molecular Weight377.42 g/mol
Exact Mass377.16
IUPAC Name2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione
SMILESC=CCN1C(=O)c2ccc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)cc2C1=O
InChIInChI=1S/C21H20N4O3/c1-2-9-25-20(27)17-4-3-15(14-18(17)21(25)28)19(26)24-12-10-23(11-13-24)16-5-7-22-8-6-16/h2-8,14H,1,9-13H2/p+1
InChIKeyFSSXBJQSNLZOOW-UHFFFAOYSA-O
XLogP1.25
TPSA75.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-prop-2-enylisoindole-1,3-dione
CID 9207226
2-prop-2-enyl-5-[4-(thiophen-3-ylmethyl)piperazin-4-ium-1-carbonyl]isoindole-1,3-dione
CID 9181394
(3-iodophenyl)-(4-pyridin-1-ium-4-ylpiperazin-1-yl)methanone
CID 9048317
3-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)benzonitrile
CID 9254489
[4-[4-(1,3-dioxo-2-prop-2-enylisoindole-5-carbonyl)oxyphenyl]phenyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 67788470
2-butyl-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]isoindole-1,3-dione
CID 55918032
5-(4-acetylpiperazine-1-carbonyl)-2-(2-methylpropyl)isoindole-1,3-dione
CID 39349762
(1-morpholin-4-yl-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510691
5-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534968
2-benzyl-5-[4-(6-chloro-2-pyridinyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 55877621
5-[4-(2-methylbenzoyl)piperazine-1-carbonyl]-2-(2-methylpropyl)isoindole-1,3-dione
CID 108534962
N-(4-fluorophenyl)-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 4825553

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The IUPAC name of 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione (CID 9254897) is 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione.
What is the SMILES notation for 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The canonical SMILES for 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione is C=CCN1C(=O)c2ccc(C(=O)N3CCN(c4cc[nH+]cc4)CC3)cc2C1=O.
What is the InChIKey of 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
The InChIKey is FSSXBJQSNLZOOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N4O3/c1-2-9-25-20(27)17-4-3-15(14-18(17)21(25)28)19(26)24-12-10-23(11-13-24)16-5-7-22-8-6-16/h2-8,14H,1,9-13H2/p+1.
What are the key properties of 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione?
2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione has a molecular weight of 377.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-5-(4-pyridin-1-ium-4-ylpiperazine-1-carbonyl)isoindole-1,3-dione is sourced from PubChem (CID 9254897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).