2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione

C17H14N2O2 — CID 134122589

IUPAC2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1nccc2ccccc12
InChIInChI=1S/C17H14N2O2/c20-16-13-7-3-4-8-14(13)17(21)19(16)15-12-6-2-1-5-11(12)9-10-18-15/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyMZMILWLSUPMGBH-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.98
Rot. Bonds1

About 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione

2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 134122589) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID134122589
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESO=C1C2=C(CCCC2)C(=O)N1c1nccc2ccccc12
InChIInChI=1S/C17H14N2O2/c20-16-13-7-3-4-8-14(13)17(21)19(16)15-12-6-2-1-5-11(12)9-10-18-15/h1-2,5-6,9-10H,3-4,7-8H2
InChIKeyMZMILWLSUPMGBH-UHFFFAOYSA-N
XLogP2.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 134122589) is 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione is O=C1C2=C(CCCC2)C(=O)N1c1nccc2ccccc12.
What is the InChIKey of 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is MZMILWLSUPMGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-16-13-7-3-4-8-14(13)17(21)19(16)15-12-6-2-1-5-11(12)9-10-18-15/h1-2,5-6,9-10H,3-4,7-8H2.
What are the key properties of 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-1-yl-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 134122589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).