2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione

C25H28N2O3 — CID 3148600

IUPAC2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione
SMILESO=C(CCCCCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C25H28N2O3/c28-23(26-17-15-20(18-26)19-10-4-3-5-11-19)14-6-1-2-9-16-27-24(29)21-12-7-8-13-22(21)25(27)30/h3-5,7-8,10-13,20H,1-2,6,9,14-18H2
InChIKeyOIIQPABANDREIT-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.25
Rot. Bonds8

About 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione

2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione (PubChem CID 3148600) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione
PubChem CID3148600
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione
SMILESO=C(CCCCCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1
InChIInChI=1S/C25H28N2O3/c28-23(26-17-15-20(18-26)19-10-4-3-5-11-19)14-6-1-2-9-16-27-24(29)21-12-7-8-13-22(21)25(27)30/h3-5,7-8,10-13,20H,1-2,6,9,14-18H2
InChIKeyOIIQPABANDREIT-UHFFFAOYSA-N
XLogP4.25
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione?
The IUPAC name of 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione (CID 3148600) is 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione?
The canonical SMILES for 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione is O=C(CCCCCCN1C(=O)c2ccccc2C1=O)N1CCC(c2ccccc2)C1.
What is the InChIKey of 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione?
The InChIKey is OIIQPABANDREIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c28-23(26-17-15-20(18-26)19-10-4-3-5-11-19)14-6-1-2-9-16-27-24(29)21-12-7-8-13-22(21)25(27)30/h3-5,7-8,10-13,20H,1-2,6,9,14-18H2.
What are the key properties of 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione?
2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione has a molecular weight of 404.51 g/mol, XLogP of 4.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-oxo-7-(3-phenylpyrrolidin-1-yl)heptyl]isoindole-1,3-dione is sourced from PubChem (CID 3148600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).