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

C17H22N2O2 — CID 10827084

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C17H22N2O2/c20-16-7-8-17(21)19(16)11-4-3-10-18-12-9-14-5-1-2-6-15(14)13-18/h1-2,5-6H,3-4,7-13H2
InChIKeyROTVPRFVWZZFFK-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.97
Rot. Bonds5

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione (PubChem CID 10827084) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione
PubChem CID10827084
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCCCN1CCc2ccccc2C1
InChIInChI=1S/C17H22N2O2/c20-16-7-8-17(21)19(16)11-4-3-10-18-12-9-14-5-1-2-6-15(14)13-18/h1-2,5-6H,3-4,7-13H2
InChIKeyROTVPRFVWZZFFK-UHFFFAOYSA-N
XLogP1.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione (CID 10827084) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCCCN1CCc2ccccc2C1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione?
The InChIKey is ROTVPRFVWZZFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-16-7-8-17(21)19(16)11-4-3-10-18-12-9-14-5-1-2-6-15(14)13-18/h1-2,5-6H,3-4,7-13H2.
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione has a molecular weight of 286.37 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 10827084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).