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

C16H15N5O3 — CID 5299121

IUPAC10-(3-methoxyphenyl)-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)c1
InChIInChI=1S/C16H15N5O3/c1-20-15(23)13-11(9-4-3-5-10(6-9)24-2)7-12(22)19-14(13)21-16(20)17-8-18-21/h3-6,8,11H,7H2,1-2H3,(H,19,22)
InChIKeyXARDURMJBIXMHA-UHFFFAOYSA-N
MW325.33 g/mol
LogP0.91
Rot. Bonds2

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

10-(3-methoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (PubChem CID 5299121) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 10-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione
PubChem CID5299121
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name10-(3-methoxyphenyl)-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)c1
InChIInChI=1S/C16H15N5O3/c1-20-15(23)13-11(9-4-3-5-10(6-9)24-2)7-12(22)19-14(13)21-16(20)17-8-18-21/h3-6,8,11H,7H2,1-2H3,(H,19,22)
InChIKeyXARDURMJBIXMHA-UHFFFAOYSA-N
XLogP0.91
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-(3-methoxyphenyl)-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-(3-methoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione (CID 5299121) is 10-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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)c1.
What is the InChIKey of 10-(3-methoxyphenyl)-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 XARDURMJBIXMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-20-15(23)13-11(9-4-3-5-10(6-9)24-2)7-12(22)19-14(13)21-16(20)17-8-18-21/h3-6,8,11H,7H2,1-2H3,(H,19,22).
What are the key properties of 10-(3-methoxyphenyl)-7-methyl-2,3,5,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5-triene-8,12-dione?
10-(3-methoxyphenyl)-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 325.33 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-methoxyphenyl)-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 5299121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).