2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione

C18H14N2O2 — CID 625903

IUPAC2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1=NCCc2ccccc21
InChIInChI=1S/C18H14N2O2/c21-17-14-7-3-4-8-15(14)18(22)20(17)11-16-13-6-2-1-5-12(13)9-10-19-16/h1-8H,9-11H2
InChIKeyVORHKXJENRYGEN-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.33
Rot. Bonds2

About 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione

2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione (PubChem CID 625903) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione
PubChem CID625903
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1=NCCc2ccccc21
InChIInChI=1S/C18H14N2O2/c21-17-14-7-3-4-8-15(14)18(22)20(17)11-16-13-6-2-1-5-12(13)9-10-19-16/h1-8H,9-11H2
InChIKeyVORHKXJENRYGEN-UHFFFAOYSA-N
XLogP2.33
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.33
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-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione (CID 625903) is 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1=NCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione?
The InChIKey is VORHKXJENRYGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c21-17-14-7-3-4-8-15(14)18(22)20(17)11-16-13-6-2-1-5-12(13)9-10-19-16/h1-8H,9-11H2.
What are the key properties of 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione?
2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione has a molecular weight of 290.32 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroisoquinolin-1-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 625903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).