2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione

C17H13NO4 — CID 11522185

IUPAC2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione
SMILESCOc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)10-18-16(20)14-5-3-2-4-13(14)15(19)17(18)21/h2-9H,10H2,1H3
InChIKeyUJBONJNKVPTSPR-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.06
Rot. Bonds3

About 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione

2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione (PubChem CID 11522185) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione
PubChem CID11522185
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione
SMILESCOc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)10-18-16(20)14-5-3-2-4-13(14)15(19)17(18)21/h2-9H,10H2,1H3
InChIKeyUJBONJNKVPTSPR-UHFFFAOYSA-N
XLogP2.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione 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-methoxyphenyl)methyl]isoquinoline-1,3,4-trione?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione (CID 11522185) is 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione is COc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione?
The InChIKey is UJBONJNKVPTSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-12-8-6-11(7-9-12)10-18-16(20)14-5-3-2-4-13(14)15(19)17(18)21/h2-9H,10H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione?
2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione has a molecular weight of 295.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]isoquinoline-1,3,4-trione is sourced from PubChem (CID 11522185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).