2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione

C20H18N2O3 — CID 3134071

IUPAC2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O3/c1-13(22-19(24)16-8-4-5-9-17(16)20(22)25)18(23)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3
InChIKeyOWULRRZVAXTQNS-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.26
Rot. Bonds2

About 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione

2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione (PubChem CID 3134071) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
PubChem CID3134071
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
SMILESCC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O3/c1-13(22-19(24)16-8-4-5-9-17(16)20(22)25)18(23)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3
InChIKeyOWULRRZVAXTQNS-UHFFFAOYSA-N
XLogP2.26
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione (CID 3134071) is 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione is CC(C(=O)N1CCc2ccccc2C1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione?
The InChIKey is OWULRRZVAXTQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13(22-19(24)16-8-4-5-9-17(16)20(22)25)18(23)21-11-10-14-6-2-3-7-15(14)12-21/h2-9,13H,10-12H2,1H3.
What are the key properties of 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione?
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione has a molecular weight of 334.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 3134071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).