5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione

C27H20N2O6 — CID 139827057

IUPAC5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
SMILESCOc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)N(Cc2ccncc2)C3=O)cc1OC
InChIInChI=1S/C27H20N2O6/c1-32-20-4-3-16(10-21(20)33-2)24-18-12-23-22(34-14-35-23)11-17(18)9-19-25(24)27(31)29(26(19)30)13-15-5-7-28-8-6-15/h3-12H,13-14H2,1-2H3
InChIKeyYCMHJBWLXPCGSC-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.44
Rot. Bonds5

About 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione

5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione (PubChem CID 139827057) has the molecular formula C27H20N2O6 and a molecular weight of 468.47 g/mol. Its IUPAC name is 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione.

Molecular Properties

Compound Name5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
PubChem CID139827057
Molecular FormulaC27H20N2O6
Molecular Weight468.47 g/mol
Exact Mass468.13
IUPAC Name5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
SMILESCOc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)N(Cc2ccncc2)C3=O)cc1OC
InChIInChI=1S/C27H20N2O6/c1-32-20-4-3-16(10-21(20)33-2)24-18-12-23-22(34-14-35-23)11-17(18)9-19-25(24)27(31)29(26(19)30)13-15-5-7-28-8-6-15/h3-12H,13-14H2,1-2H3
InChIKeyYCMHJBWLXPCGSC-UHFFFAOYSA-N
XLogP4.44
TPSA87.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-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 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione?
The IUPAC name of 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione (CID 139827057) is 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione.
What is the SMILES notation for 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione?
The canonical SMILES for 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione is COc1ccc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)N(Cc2ccncc2)C3=O)cc1OC.
What is the InChIKey of 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione?
The InChIKey is YCMHJBWLXPCGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O6/c1-32-20-4-3-16(10-21(20)33-2)24-18-12-23-22(34-14-35-23)11-17(18)9-19-25(24)27(31)29(26(19)30)13-15-5-7-28-8-6-15/h3-12H,13-14H2,1-2H3.
What are the key properties of 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione?
5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione has a molecular weight of 468.47 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione is sourced from PubChem (CID 139827057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).