5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione

C13H12N4O3 — CID 13142789

IUPAC5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
SMILESCc1ccn2c(=O)c3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C13H12N4O3/c1-7-4-5-17-8(6-7)14-10-9(12(17)19)11(18)16(3)13(20)15(10)2/h4-6H,1-3H3
InChIKeyHDWAQIQZIPSJJS-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.45
Rot. Bonds

About 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione

5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione (PubChem CID 13142789) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione.

Molecular Properties

Compound Name5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
PubChem CID13142789
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
SMILESCc1ccn2c(=O)c3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C13H12N4O3/c1-7-4-5-17-8(6-7)14-10-9(12(17)19)11(18)16(3)13(20)15(10)2/h4-6H,1-3H3
InChIKeyHDWAQIQZIPSJJS-UHFFFAOYSA-N
XLogP-0.45
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142798
12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142805
ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate
CID 13142807
4,8-dimethylpyrido[1,2-a]pyrimidin-2-one
CID 599966
1,3,8-trimethylpyrimido[4,5-b]quinoline-2,4-dione
CID 2785860
(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate
CID 134090427
8-methyl-2-(4-methylphenyl)pyrido[1,2-a]pyrimidin-4-one
CID 10586774
7-amino-5-chloro-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 10538050
7-amino-5-anilino-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2786085
N-(2,8-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)-2,2-diphenylacetamide
CID 16799381
5-amino-2,4,7,9-tetramethylpyrimido[4,5-h][1,6]naphthyridine-8,10-dione
CID 46872676
8-methyl-4-oxopyrido[1,2-a]pyrimidine-3-diazonium
CID 15459338

Frequently Asked Questions

What is the IUPAC name of 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione?
The IUPAC name of 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione (CID 13142789) is 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione.
What is the SMILES notation for 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione?
The canonical SMILES for 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione is Cc1ccn2c(=O)c3c(=O)n(C)c(=O)n(C)c3nc2c1.
What is the InChIKey of 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione?
The InChIKey is HDWAQIQZIPSJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-7-4-5-17-8(6-7)14-10-9(12(17)19)11(18)16(3)13(20)15(10)2/h4-6H,1-3H3.
What are the key properties of 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione?
5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione has a molecular weight of 272.26 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione is sourced from PubChem (CID 13142789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).