2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione

C23H20N2O2 — CID 101081514

IUPAC2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C23H20N2O2/c1-15-7-9-16(10-8-15)25-22(26)18-6-4-5-17-20(24-13-2-3-14-24)12-11-19(21(17)18)23(25)27/h4-12H,2-3,13-14H2,1H3
InChIKeyDRMWGOCNLTWSBN-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.55
Rot. Bonds2

About 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione

2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione (PubChem CID 101081514) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
PubChem CID101081514
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione
SMILESCc1ccc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)cc1
InChIInChI=1S/C23H20N2O2/c1-15-7-9-16(10-8-15)25-22(26)18-6-4-5-17-20(24-13-2-3-14-24)12-11-19(21(17)18)23(25)27/h4-12H,2-3,13-14H2,1H3
InChIKeyDRMWGOCNLTWSBN-UHFFFAOYSA-N
XLogP4.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione (CID 101081514) is 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione is Cc1ccc(N2C(=O)c3cccc4c(N5CCCC5)ccc(c34)C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
The InChIKey is DRMWGOCNLTWSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-15-7-9-16(10-8-15)25-22(26)18-6-4-5-17-20(24-13-2-3-14-24)12-11-19(21(17)18)23(25)27/h4-12H,2-3,13-14H2,1H3.
What are the key properties of 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione?
2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione has a molecular weight of 356.43 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-6-pyrrolidin-1-ylbenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 101081514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).