methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate

C14H17N3O2 — CID 164600345

IUPACmethyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate
SMILESCOC(=O)C1CC(C)(C)c2c1cnn1cc(C)nc21
InChIInChI=1S/C14H17N3O2/c1-8-7-17-12(16-8)11-10(6-15-17)9(13(18)19-4)5-14(11,2)3/h6-7,9H,5H2,1-4H3
InChIKeyJMUAQRKIIIXATD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.98
Rot. Bonds1

About methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate

methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate (PubChem CID 164600345) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate.

Molecular Properties

Compound Namemethyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate
PubChem CID164600345
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate
SMILESCOC(=O)C1CC(C)(C)c2c1cnn1cc(C)nc21
InChIInChI=1S/C14H17N3O2/c1-8-7-17-12(16-8)11-10(6-15-17)9(13(18)19-4)5-14(11,2)3/h6-7,9H,5H2,1-4H3
InChIKeyJMUAQRKIIIXATD-UHFFFAOYSA-N
XLogP1.98
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate?
The IUPAC name of methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate (CID 164600345) is methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate.
What is the SMILES notation for methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate?
The canonical SMILES for methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate is COC(=O)C1CC(C)(C)c2c1cnn1cc(C)nc21.
What is the InChIKey of methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate?
The InChIKey is JMUAQRKIIIXATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-8-7-17-12(16-8)11-10(6-15-17)9(13(18)19-4)5-14(11,2)3/h6-7,9H,5H2,1-4H3.
What are the key properties of methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate?
methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate has a molecular weight of 259.31 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,12,12-trimethyl-3,6,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7-tetraene-10-carboxylate is sourced from PubChem (CID 164600345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).