3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile

C21H15N3O2 — CID 21084402

IUPAC3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile
SMILESN#CCCc1ccc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1
InChIInChI=1S/C21H15N3O2/c22-11-3-4-16-9-8-15-12-14(7-10-19(15)23-16)13-24-20(25)17-5-1-2-6-18(17)21(24)26/h1-2,5-10,12H,3-4,13H2
InChIKeyLTHLSVVLYQOXJW-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.49
Rot. Bonds4

About 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile

3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile (PubChem CID 21084402) has the molecular formula C21H15N3O2 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile
PubChem CID21084402
Molecular FormulaC21H15N3O2
Molecular Weight341.37 g/mol
Exact Mass341.12
IUPAC Name3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile
SMILESN#CCCc1ccc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1
InChIInChI=1S/C21H15N3O2/c22-11-3-4-16-9-8-15-12-14(7-10-19(15)23-16)13-24-20(25)17-5-1-2-6-18(17)21(24)26/h1-2,5-10,12H,3-4,13H2
InChIKeyLTHLSVVLYQOXJW-UHFFFAOYSA-N
XLogP3.49
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile?
The IUPAC name of 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile (CID 21084402) is 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile.
What is the SMILES notation for 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile?
The canonical SMILES for 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile is N#CCCc1ccc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1.
What is the InChIKey of 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile?
The InChIKey is LTHLSVVLYQOXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O2/c22-11-3-4-16-9-8-15-12-14(7-10-19(15)23-16)13-24-20(25)17-5-1-2-6-18(17)21(24)26/h1-2,5-10,12H,3-4,13H2.
What are the key properties of 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile?
3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile has a molecular weight of 341.37 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile is sourced from PubChem (CID 21084402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).