methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate

C17H19N3O2 — CID 84613359

IUPACmethyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3c(nn2C)C2CCN3CC2)cc1
InChIInChI=1S/C17H19N3O2/c1-19-15(12-3-5-13(6-4-12)17(21)22-2)16-14(18-19)11-7-9-20(16)10-8-11/h3-6,11H,7-10H2,1-2H3
InChIKeyTUIUPMSEIIRDLL-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.57
Rot. Bonds2

About methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate

methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate (PubChem CID 84613359) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate
PubChem CID84613359
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Namemethyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate
SMILESCOC(=O)c1ccc(-c2c3c(nn2C)C2CCN3CC2)cc1
InChIInChI=1S/C17H19N3O2/c1-19-15(12-3-5-13(6-4-12)17(21)22-2)16-14(18-19)11-7-9-20(16)10-8-11/h3-6,11H,7-10H2,1-2H3
InChIKeyTUIUPMSEIIRDLL-UHFFFAOYSA-N
XLogP2.57
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate?
The IUPAC name of methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate (CID 84613359) is methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate.
What is the SMILES notation for methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate?
The canonical SMILES for methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate is COC(=O)c1ccc(-c2c3c(nn2C)C2CCN3CC2)cc1.
What is the InChIKey of methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate?
The InChIKey is TUIUPMSEIIRDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-19-15(12-3-5-13(6-4-12)17(21)22-2)16-14(18-19)11-7-9-20(16)10-8-11/h3-6,11H,7-10H2,1-2H3.
What are the key properties of methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate?
methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate has a molecular weight of 297.36 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methyl-1,4,5-triazatricyclo[5.2.2.02,6]undeca-2,5-dien-3-yl)benzoate is sourced from PubChem (CID 84613359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).