3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione

C22H22N2O3 — CID 166256570

IUPAC3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C1CC(CC(=O)N2CCc3ccccc3C2Cc2ccccc2)C(=O)N1
InChIInChI=1S/C22H22N2O3/c25-20-13-17(22(27)23-20)14-21(26)24-11-10-16-8-4-5-9-18(16)19(24)12-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2,(H,23,25,27)
InChIKeyOIPYBLMAMFFXOX-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.41
Rot. Bonds4

About 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione

3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione (PubChem CID 166256570) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
PubChem CID166256570
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione
SMILESO=C1CC(CC(=O)N2CCc3ccccc3C2Cc2ccccc2)C(=O)N1
InChIInChI=1S/C22H22N2O3/c25-20-13-17(22(27)23-20)14-21(26)24-11-10-16-8-4-5-9-18(16)19(24)12-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2,(H,23,25,27)
InChIKeyOIPYBLMAMFFXOX-UHFFFAOYSA-N
XLogP2.41
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.41
H-Bond Donors ≤ 51
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 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione (CID 166256570) is 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione is O=C1CC(CC(=O)N2CCc3ccccc3C2Cc2ccccc2)C(=O)N1.
What is the InChIKey of 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione?
The InChIKey is OIPYBLMAMFFXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-20-13-17(22(27)23-20)14-21(26)24-11-10-16-8-4-5-9-18(16)19(24)12-15-6-2-1-3-7-15/h1-9,17,19H,10-14H2,(H,23,25,27).
What are the key properties of 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione?
3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione has a molecular weight of 362.43 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 166256570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).