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

C16H15N5O3 — CID 135413699

IUPAC10-(4-ethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCCOc1ccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1
InChIInChI=1S/C16H15N5O3/c1-2-24-10-5-3-9(4-6-10)11-7-12(22)19-14-13(11)15(23)20-16-17-8-18-21(14)16/h3-6,8,11H,2,7H2,1H3,(H,19,22)(H,17,18,20,23)
InChIKeyFBDPULFZOFHGEP-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.29
Rot. Bonds3

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

10-(4-ethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 135413699) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 10-(4-ethoxyphenyl)-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-ethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID135413699
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name10-(4-ethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCCOc1ccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1
InChIInChI=1S/C16H15N5O3/c1-2-24-10-5-3-9(4-6-10)11-7-12(22)19-14-13(11)15(23)20-16-17-8-18-21(14)16/h3-6,8,11H,2,7H2,1H3,(H,19,22)(H,17,18,20,23)
InChIKeyFBDPULFZOFHGEP-UHFFFAOYSA-N
XLogP1.29
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 10-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 135413699) is 10-(4-ethoxyphenyl)-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-ethoxyphenyl)-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-ethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is CCOc1ccc(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)cc1.
What is the InChIKey of 10-(4-ethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is FBDPULFZOFHGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-2-24-10-5-3-9(4-6-10)11-7-12(22)19-14-13(11)15(23)20-16-17-8-18-21(14)16/h3-6,8,11H,2,7H2,1H3,(H,19,22)(H,17,18,20,23).
What are the key properties of 10-(4-ethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(4-ethoxyphenyl)-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 325.33 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-ethoxyphenyl)-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 135413699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).