methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate

C12H14N4O2 — CID 54433744

IUPACmethyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
SMILESCOC(=O)c1cnn2c3c(c(C)nc12)CCN3C
InChIInChI=1S/C12H14N4O2/c1-7-8-4-5-15(2)11(8)16-10(14-7)9(6-13-16)12(17)18-3/h6H,4-5H2,1-3H3
InChIKeyWJHJFMBYUIMWGL-UHFFFAOYSA-N
MW246.27 g/mol
LogP0.82
Rot. Bonds1

About methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate

methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate (PubChem CID 54433744) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
PubChem CID54433744
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Namemethyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
SMILESCOC(=O)c1cnn2c3c(c(C)nc12)CCN3C
InChIInChI=1S/C12H14N4O2/c1-7-8-4-5-15(2)11(8)16-10(14-7)9(6-13-16)12(17)18-3/h6H,4-5H2,1-3H3
InChIKeyWJHJFMBYUIMWGL-UHFFFAOYSA-N
XLogP0.82
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-(10-cyano-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-3-methylbutanoate
CID 1482907
dimethyl 1-methyl-2,3-dihydropyrrolo[2,3-b]pyridine-5,6-dicarboxylate
CID 19958232
ethyl 7-chloro-3-[(4-methoxyphenyl)methyl]-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate
CID 168874053
methyl 3-acetyl-7-methylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 59461253
ethyl 6-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 113225230
methyl 5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carboxylate
CID 118139533
methyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 673655
methyl 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129298169
methyl 5-methyl-1-(5-oxo-2,4-diazabicyclo[4.2.0]octa-1(6),2-dien-3-yl)pyrazole-4-carboxylate
CID 137128026
methyl 4-amino-1,6-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 127243781
methyl 7-cyclopropylsulfonyl-2-methyl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxylate
CID 155874253
5-methylpyrazolo[1,5-a]pyrimidine-3,7-dicarboxylic acid
CID 90791486

Frequently Asked Questions

What is the IUPAC name of methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate?
The IUPAC name of methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate (CID 54433744) is methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate.
What is the SMILES notation for methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate?
The canonical SMILES for methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate is COC(=O)c1cnn2c3c(c(C)nc12)CCN3C.
What is the InChIKey of methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate?
The InChIKey is WJHJFMBYUIMWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-8-4-5-15(2)11(8)16-10(14-7)9(6-13-16)12(17)18-3/h6H,4-5H2,1-3H3.
What are the key properties of methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate?
methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,7-dimethyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-10-carboxylate is sourced from PubChem (CID 54433744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).