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

C25H21N3O6 — CID 4860602

IUPAC5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
SMILESCOc1cc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc(OC)c1OC
InChIInChI=1S/C25H21N3O6/c1-27-23-19(24(30)28(2)25(27)31)17(12-10-15(32-3)22(34-5)16(11-12)33-4)18-20(26-23)13-8-6-7-9-14(13)21(18)29/h6-11H,1-5H3
InChIKeyILAPPMLWPXLTQH-UHFFFAOYSA-N
MW459.46 g/mol
LogP2.54
Rot. Bonds4

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

5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 4860602) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 Name5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 CID4860602
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione
SMILESCOc1cc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc(OC)c1OC
InChIInChI=1S/C25H21N3O6/c1-27-23-19(24(30)28(2)25(27)31)17(12-10-15(32-3)22(34-5)16(11-12)33-4)18-20(26-23)13-8-6-7-9-14(13)21(18)29/h6-11H,1-5H3
InChIKeyILAPPMLWPXLTQH-UHFFFAOYSA-N
XLogP2.54
TPSA101.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 4860602) is 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 COc1cc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc(OC)c1OC.
What is the InChIKey of 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 ILAPPMLWPXLTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-27-23-19(24(30)28(2)25(27)31)17(12-10-15(32-3)22(34-5)16(11-12)33-4)18-20(26-23)13-8-6-7-9-14(13)21(18)29/h6-11H,1-5H3.
What are the key properties of 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11,13,15-hexaene-4,6,17-trione?
5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 459.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-2-(3,4,5-trimethoxyphenyl)-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 4860602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).