2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione

C24H19N3O5 — CID 4860592

IUPAC2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
SMILESCOc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1OC
InChIInChI=1S/C24H19N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(12-9-10-15(31-3)16(11-12)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11H,1-4H3
InChIKeyJDTPXIAFJXBVLK-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.53
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione

2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione (PubChem CID 4860592) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
PubChem CID4860592
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Name2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
SMILESCOc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1OC
InChIInChI=1S/C24H19N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(12-9-10-15(31-3)16(11-12)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11H,1-4H3
InChIKeyJDTPXIAFJXBVLK-UHFFFAOYSA-N
XLogP2.53
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-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-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione (CID 4860592) is 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione is COc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
The InChIKey is JDTPXIAFJXBVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-26-22-19(23(29)27(2)24(26)30)17(12-9-10-15(31-3)16(11-12)32-4)18-20(25-22)13-7-5-6-8-14(13)21(18)28/h5-11H,1-4H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione has a molecular weight of 429.43 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5,7-dimethyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione is sourced from PubChem (CID 4860592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).