10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

C17H17N5O2 — CID 5299392

IUPAC10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCCc1ccc(C2CC(=O)Nc3c2c(=O)n(C)c2ncnn32)cc1
InChIInChI=1S/C17H17N5O2/c1-3-10-4-6-11(7-5-10)12-8-13(23)20-15-14(12)16(24)21(2)17-18-9-19-22(15)17/h4-7,9,12H,3,8H2,1-2H3,(H,20,23)
InChIKeyAIVSYSAFWFNHMM-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.46
Rot. Bonds2

About 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione

10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 5299392) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID5299392
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCCc1ccc(C2CC(=O)Nc3c2c(=O)n(C)c2ncnn32)cc1
InChIInChI=1S/C17H17N5O2/c1-3-10-4-6-11(7-5-10)12-8-13(23)20-15-14(12)16(24)21(2)17-18-9-19-22(15)17/h4-7,9,12H,3,8H2,1-2H3,(H,20,23)
InChIKeyAIVSYSAFWFNHMM-UHFFFAOYSA-N
XLogP1.46
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-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 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The IUPAC name of 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 5299392) is 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.
What is the SMILES notation for 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The canonical SMILES for 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is CCc1ccc(C2CC(=O)Nc3c2c(=O)n(C)c2ncnn32)cc1.
What is the InChIKey of 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is AIVSYSAFWFNHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-3-10-4-6-11(7-5-10)12-8-13(23)20-15-14(12)16(24)21(2)17-18-9-19-22(15)17/h4-7,9,12H,3,8H2,1-2H3,(H,20,23).
What are the key properties of 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione has a molecular weight of 323.36 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethylphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is sourced from PubChem (CID 5299392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).