3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one

C22H23N3O3 — CID 11574391

IUPAC3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one
SMILESCN1CCN(C(=O)c2ccc(/C=C/c3cccc4c3C(=O)NC4O)cc2)CC1
InChIInChI=1S/C22H23N3O3/c1-24-11-13-25(14-12-24)22(28)17-9-6-15(7-10-17)5-8-16-3-2-4-18-19(16)21(27)23-20(18)26/h2-10,20,26H,11-14H2,1H3,(H,23,27)/b8-5+
InChIKeyRKALIQURJFDVKR-VMPITWQZSA-N
MW377.44 g/mol
LogP1.98
Rot. Bonds3

About 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one

3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one (PubChem CID 11574391) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one
PubChem CID11574391
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one
SMILESCN1CCN(C(=O)c2ccc(/C=C/c3cccc4c3C(=O)NC4O)cc2)CC1
InChIInChI=1S/C22H23N3O3/c1-24-11-13-25(14-12-24)22(28)17-9-6-15(7-10-17)5-8-16-3-2-4-18-19(16)21(27)23-20(18)26/h2-10,20,26H,11-14H2,1H3,(H,23,27)/b8-5+
InChIKeyRKALIQURJFDVKR-VMPITWQZSA-N
XLogP1.98
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one (CID 11574391) is 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one is CN1CCN(C(=O)c2ccc(/C=C/c3cccc4c3C(=O)NC4O)cc2)CC1.
What is the InChIKey of 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one?
The InChIKey is RKALIQURJFDVKR-VMPITWQZSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-24-11-13-25(14-12-24)22(28)17-9-6-15(7-10-17)5-8-16-3-2-4-18-19(16)21(27)23-20(18)26/h2-10,20,26H,11-14H2,1H3,(H,23,27)/b8-5+.
What are the key properties of 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one?
3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one has a molecular weight of 377.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-7-[(E)-2-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 11574391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).