13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

C12H14N4O4 — CID 146625439

IUPAC13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESCN1CC(=O)Cn2nc3c(c2C1=O)CN(C(=O)O)CC3
InChIInChI=1S/C12H14N4O4/c1-14-4-7(17)5-16-10(11(14)18)8-6-15(12(19)20)3-2-9(8)13-16/h2-6H2,1H3,(H,19,20)
InChIKeyMSDYPUACOKMHSU-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.43
Rot. Bonds

About 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid

13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (PubChem CID 146625439) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.

Molecular Properties

Compound Name13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
PubChem CID146625439
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC Name13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
SMILESCN1CC(=O)Cn2nc3c(c2C1=O)CN(C(=O)O)CC3
InChIInChI=1S/C12H14N4O4/c1-14-4-7(17)5-16-10(11(14)18)8-6-15(12(19)20)3-2-9(8)13-16/h2-6H2,1H3,(H,19,20)
InChIKeyMSDYPUACOKMHSU-UHFFFAOYSA-N
XLogP-0.43
TPSA95.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid
CID 155342833
11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155342960
14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175203876
tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane
CID 155731726
3,11,12,16-tetrazatetracyclo[9.7.0.02,7.013,18]octadeca-1(18),2(7),3,5,12-pentaene-16-carboxylic acid
CID 155343572
N-(4-fluoro-3-methylphenyl)-13-methyl-11-(methylaminomethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146715834
13-methyl-11-methylidene-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one
CID 146625494
N-(3-chloro-4-fluorophenyl)-11,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 146670656
N-(3-cyano-4-fluorophenyl)-11,11,13-trimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435035
3-bromo-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylic acid
CID 121365445
methyl 4,12-dimethyl-3-oxo-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-5-carboxylate
CID 166657602
3-tert-butyl-2-methyl-4-oxo-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid
CID 141310111

Frequently Asked Questions

What is the IUPAC name of 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The IUPAC name of 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid (CID 146625439) is 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid.
What is the SMILES notation for 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The canonical SMILES for 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is CN1CC(=O)Cn2nc3c(c2C1=O)CN(C(=O)O)CC3.
What is the InChIKey of 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
The InChIKey is MSDYPUACOKMHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-14-4-7(17)5-16-10(11(14)18)8-6-15(12(19)20)3-2-9(8)13-16/h2-6H2,1H3,(H,19,20).
What are the key properties of 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid?
13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of -0.43, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid is sourced from PubChem (CID 146625439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).