(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

C26H22N2O4 — CID 2860033

IUPAC(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIInChI=1S/C26H22N2O4/c1-15-13-26(2,3)27-21-11-10-17(12-20(15)21)32-22(29)14-28-24(30)18-8-4-6-16-7-5-9-19(23(16)18)25(28)31/h4-13,27H,14H2,1-3H3
InChIKeyYTWOPTMZSPJZRV-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.65
Rot. Bonds3

About (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate

(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (PubChem CID 2860033) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
PubChem CID2860033
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
SMILESCC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21
InChIInChI=1S/C26H22N2O4/c1-15-13-26(2,3)27-21-11-10-17(12-20(15)21)32-22(29)14-28-24(30)18-8-4-6-16-7-5-9-19(23(16)18)25(28)31/h4-13,27H,14H2,1-3H3
InChIKeyYTWOPTMZSPJZRV-UHFFFAOYSA-N
XLogP4.65
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate 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 (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The IUPAC name of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate (CID 2860033) is (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate.
What is the SMILES notation for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The canonical SMILES for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)c4cccc5cccc(c45)C3=O)cc21.
What is the InChIKey of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
The InChIKey is YTWOPTMZSPJZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-15-13-26(2,3)27-21-11-10-17(12-20(15)21)32-22(29)14-28-24(30)18-8-4-6-16-7-5-9-19(23(16)18)25(28)31/h4-13,27H,14H2,1-3H3.
What are the key properties of (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate?
(2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate has a molecular weight of 426.47 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,4-trimethyl-1H-quinolin-6-yl) 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)acetate is sourced from PubChem (CID 2860033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).