5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile

C23H17N3O2 — CID 66941848

IUPAC5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile
SMILESN#CCCC=Cc1ccc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1
InChIInChI=1S/C23H17N3O2/c24-13-5-1-2-6-18-11-10-17-14-16(9-12-21(17)25-18)15-26-22(27)19-7-3-4-8-20(19)23(26)28/h2-4,6-12,14H,1,5,15H2
InChIKeyBGFHFKUCVBLAQE-UHFFFAOYSA-N
MW367.41 g/mol
LogP4.35
Rot. Bonds5

About 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile

5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile (PubChem CID 66941848) has the molecular formula C23H17N3O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile.

Molecular Properties

Compound Name5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile
PubChem CID66941848
Molecular FormulaC23H17N3O2
Molecular Weight367.41 g/mol
Exact Mass367.13
IUPAC Name5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile
SMILESN#CCCC=Cc1ccc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1
InChIInChI=1S/C23H17N3O2/c24-13-5-1-2-6-18-11-10-17-14-16(9-12-21(17)25-18)15-26-22(27)19-7-3-4-8-20(19)23(26)28/h2-4,6-12,14H,1,5,15H2
InChIKeyBGFHFKUCVBLAQE-UHFFFAOYSA-N
XLogP4.35
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]propanenitrile
CID 21084402
2-(quinolin-6-ylmethyl)isoindole-1,3-dione
CID 23079294
4-[2-[4-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxyphenyl]ethenyl]benzonitrile
CID 54329118
N-[7-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]acetamide
CID 155705031
2-(3H-indol-5-ylmethyl)isoindole-1,3-dione
CID 19593939
N-[4-(cyanomethyl)phenyl]-3-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 9260427
2-[4-(2-pyridin-2-yl-1,3-thiazol-4-yl)but-3-enyl]isoindole-1,3-dione
CID 54124111
4-[(1,3,4-trioxoisoquinolin-2-yl)methyl]benzonitrile
CID 177481598
5-[(1,3-dioxoisoindol-2-yl)methyl]-2,3-dihydroindole-1-carbaldehyde
CID 135142567
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
[2-(2-cyanoethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46796275
2-[(1-hydroxy-3-oxo-1H-benzo[f][2]benzofuran-6-yl)methyl]isoindole-1,3-dione
CID 140728794

Frequently Asked Questions

What is the IUPAC name of 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile?
The IUPAC name of 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile (CID 66941848) is 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile.
What is the SMILES notation for 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile?
The canonical SMILES for 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile is N#CCCC=Cc1ccc2cc(CN3C(=O)c4ccccc4C3=O)ccc2n1.
What is the InChIKey of 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile?
The InChIKey is BGFHFKUCVBLAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O2/c24-13-5-1-2-6-18-11-10-17-14-16(9-12-21(17)25-18)15-26-22(27)19-7-3-4-8-20(19)23(26)28/h2-4,6-12,14H,1,5,15H2.
What are the key properties of 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile?
5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile has a molecular weight of 367.41 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(1,3-dioxoisoindol-2-yl)methyl]quinolin-2-yl]pent-4-enenitrile is sourced from PubChem (CID 66941848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).