5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione

C29H28N2O3 — CID 10411563

IUPAC5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C29H28N2O3/c32-27(23-9-5-2-6-10-23)24-11-12-25-26(19-24)29(34)31(28(25)33)18-15-21-13-16-30(17-14-21)20-22-7-3-1-4-8-22/h1-12,19,21H,13-18,20H2
InChIKeyJPWQKDAHORMNTF-UHFFFAOYSA-N
MW452.55 g/mol
LogP4.82
Rot. Bonds7

About 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione

5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione (PubChem CID 10411563) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
PubChem CID10411563
Molecular FormulaC29H28N2O3
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O
InChIInChI=1S/C29H28N2O3/c32-27(23-9-5-2-6-10-23)24-11-12-25-26(19-24)29(34)31(28(25)33)18-15-21-13-16-30(17-14-21)20-22-7-3-1-4-8-22/h1-12,19,21H,13-18,20H2
InChIKeyJPWQKDAHORMNTF-UHFFFAOYSA-N
XLogP4.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione?
The IUPAC name of 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione (CID 10411563) is 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione is O=C(c1ccccc1)c1ccc2c(c1)C(=O)N(CCC1CCN(Cc3ccccc3)CC1)C2=O.
What is the InChIKey of 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione?
The InChIKey is JPWQKDAHORMNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-27(23-9-5-2-6-10-23)24-11-12-25-26(19-24)29(34)31(28(25)33)18-15-21-13-16-30(17-14-21)20-22-7-3-1-4-8-22/h1-12,19,21H,13-18,20H2.
What are the key properties of 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione?
5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione has a molecular weight of 452.55 g/mol, XLogP of 4.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-[2-(1-benzylpiperidin-4-yl)ethyl]isoindole-1,3-dione is sourced from PubChem (CID 10411563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).