2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

C23H25N3O4 — CID 1167514

IUPAC2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(CCO)CC1
InChIInChI=1S/C23H25N3O4/c27-15-14-24-10-12-25(13-11-24)23(30)20(16-17-6-2-1-3-7-17)26-21(28)18-8-4-5-9-19(18)22(26)29/h1-9,20,27H,10-16H2/t20-/m1/s1
InChIKeyJPEJPTBGIFIOSI-HXUWFJFHSA-N
MW407.47 g/mol
LogP1.03
Rot. Bonds6

About 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione

2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (PubChem CID 1167514) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
PubChem CID1167514
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione
SMILESO=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(CCO)CC1
InChIInChI=1S/C23H25N3O4/c27-15-14-24-10-12-25(13-11-24)23(30)20(16-17-6-2-1-3-7-17)26-21(28)18-8-4-5-9-19(18)22(26)29/h1-9,20,27H,10-16H2/t20-/m1/s1
InChIKeyJPEJPTBGIFIOSI-HXUWFJFHSA-N
XLogP1.03
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione (CID 1167514) is 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is O=C([C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O)N1CCN(CCO)CC1.
What is the InChIKey of 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
The InChIKey is JPEJPTBGIFIOSI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O4/c27-15-14-24-10-12-25(13-11-24)23(30)20(16-17-6-2-1-3-7-17)26-21(28)18-8-4-5-9-19(18)22(26)29/h1-9,20,27H,10-16H2/t20-/m1/s1.
What are the key properties of 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione?
2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione has a molecular weight of 407.47 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 1167514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).