5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C18H16N2O2 — CID 645406

IUPAC5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccc4ccccc4n3)C(=O)C2C1
InChIInChI=1S/C18H16N2O2/c1-11-6-8-13-14(10-11)18(22)20(17(13)21)16-9-7-12-4-2-3-5-15(12)19-16/h2-7,9,13-14H,8,10H2,1H3
InChIKeyUFYYVRLKKCLXAZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.08
Rot. Bonds1

About 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 645406) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID645406
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccc4ccccc4n3)C(=O)C2C1
InChIInChI=1S/C18H16N2O2/c1-11-6-8-13-14(10-11)18(22)20(17(13)21)16-9-7-12-4-2-3-5-15(12)19-16/h2-7,9,13-14H,8,10H2,1H3
InChIKeyUFYYVRLKKCLXAZ-UHFFFAOYSA-N
XLogP3.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 645406) is 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(c3ccc4ccccc4n3)C(=O)C2C1.
What is the InChIKey of 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is UFYYVRLKKCLXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c1-11-6-8-13-14(10-11)18(22)20(17(13)21)16-9-7-12-4-2-3-5-15(12)19-16/h2-7,9,13-14H,8,10H2,1H3.
What are the key properties of 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 292.34 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-quinolin-2-yl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 645406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).