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

C16H15N5O4 — CID 135413615

IUPAC10-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1ccc(OC)c(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1
InChIInChI=1S/C16H15N5O4/c1-24-8-3-4-11(25-2)9(5-8)10-6-12(22)19-14-13(10)15(23)20-16-17-7-18-21(14)16/h3-5,7,10H,6H2,1-2H3,(H,19,22)(H,17,18,20,23)
InChIKeyRVIGBXINDVKHRC-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.91
Rot. Bonds3

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

10-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 135413615) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is 10-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione.

Molecular Properties

Compound Name10-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID135413615
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name10-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1ccc(OC)c(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1
InChIInChI=1S/C16H15N5O4/c1-24-8-3-4-11(25-2)9(5-8)10-6-12(22)19-14-13(10)15(23)20-16-17-7-18-21(14)16/h3-5,7,10H,6H2,1-2H3,(H,19,22)(H,17,18,20,23)
InChIKeyRVIGBXINDVKHRC-UHFFFAOYSA-N
XLogP0.91
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 135413615) is 10-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-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-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is COc1ccc(OC)c(C2CC(=O)Nc3c2c(=O)[nH]c2ncnn32)c1.
What is the InChIKey of 10-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
The InChIKey is RVIGBXINDVKHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-24-8-3-4-11(25-2)9(5-8)10-6-12(22)19-14-13(10)15(23)20-16-17-7-18-21(14)16/h3-5,7,10H,6H2,1-2H3,(H,19,22)(H,17,18,20,23).
What are the key properties of 10-(2,5-dimethoxyphenyl)-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(2,5-dimethoxyphenyl)-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 341.33 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,5-dimethoxyphenyl)-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 135413615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).