ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate

C12H17N5O2 — CID 136841316

IUPACethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate
SMILESCCOC(=O)C1CNc2c3c(C)nn(C)c3nn2C1
InChIInChI=1S/C12H17N5O2/c1-4-19-12(18)8-5-13-10-9-7(2)14-16(3)11(9)15-17(10)6-8/h8,13H,4-6H2,1-3H3
InChIKeyGUFSWDFAGVDRHS-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.68
Rot. Bonds2

About ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate

ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate (PubChem CID 136841316) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate
PubChem CID136841316
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Nameethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate
SMILESCCOC(=O)C1CNc2c3c(C)nn(C)c3nn2C1
InChIInChI=1S/C12H17N5O2/c1-4-19-12(18)8-5-13-10-9-7(2)14-16(3)11(9)15-17(10)6-8/h8,13H,4-6H2,1-3H3
InChIKeyGUFSWDFAGVDRHS-UHFFFAOYSA-N
XLogP0.68
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate with MolForge

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Related Compounds

ethyl 3-bromo-2-carbamoyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841899
ethyl 3-bromo-2-tert-butyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136839422
ethyl 2-methyl-3-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136840480
ethyl 2-ethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136838855
ethyl 2-(2,2-dimethylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136841054
ethyl 1-(1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-4-carboxylate
CID 30755393
ethyl 2-(4-hydroxyphenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136839558
ethyl (7R)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-7-carboxylate
CID 124708283
ethyl (3S)-1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 42574885
ethyl (3R)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338794
ethyl 1-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylate
CID 25247693
ethyl (3S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338391

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate (CID 136841316) is ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate is CCOC(=O)C1CNc2c3c(C)nn(C)c3nn2C1.
What is the InChIKey of ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate?
The InChIKey is GUFSWDFAGVDRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-4-19-12(18)8-5-13-10-9-7(2)14-16(3)11(9)15-17(10)6-8/h8,13H,4-6H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate?
ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene-10-carboxylate is sourced from PubChem (CID 136841316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).