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

C17H17N5O4 — CID 5299393

IUPAC10-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1cccc(C2CC(=O)Nc3c2c(=O)n(C)c2ncnn32)c1OC
InChIInChI=1S/C17H17N5O4/c1-21-16(24)13-10(9-5-4-6-11(25-2)14(9)26-3)7-12(23)20-15(13)22-17(21)18-8-19-22/h4-6,8,10H,7H2,1-3H3,(H,20,23)
InChIKeyHTUXPWDNWCCILC-UHFFFAOYSA-N
MW355.35 g/mol
LogP0.92
Rot. Bonds3

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

10-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 5299393) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is 10-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID5299393
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name10-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
SMILESCOc1cccc(C2CC(=O)Nc3c2c(=O)n(C)c2ncnn32)c1OC
InChIInChI=1S/C17H17N5O4/c1-21-16(24)13-10(9-5-4-6-11(25-2)14(9)26-3)7-12(23)20-15(13)22-17(21)18-8-19-22/h4-6,8,10H,7H2,1-3H3,(H,20,23)
InChIKeyHTUXPWDNWCCILC-UHFFFAOYSA-N
XLogP0.92
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 10-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 5299393) is 10-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione is COc1cccc(C2CC(=O)Nc3c2c(=O)n(C)c2ncnn32)c1OC.
What is the InChIKey of 10-(2,3-dimethoxyphenyl)-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 HTUXPWDNWCCILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-21-16(24)13-10(9-5-4-6-11(25-2)14(9)26-3)7-12(23)20-15(13)22-17(21)18-8-19-22/h4-6,8,10H,7H2,1-3H3,(H,20,23).
What are the key properties of 10-(2,3-dimethoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(2,3-dimethoxyphenyl)-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 355.35 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3-dimethoxyphenyl)-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 5299393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).