3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine

C20H20N4O — CID 135152599

IUPAC3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine
SMILESCOC1(C)c2ccccc2C(c2nnc3ccccc3n2)=NC1(C)C
InChIInChI=1S/C20H20N4O/c1-19(2)20(3,25-4)14-10-6-5-9-13(14)17(22-19)18-21-15-11-7-8-12-16(15)23-24-18/h5-12H,1-4H3
InChIKeyURHLXERGCSJOLQ-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.52
Rot. Bonds2

About 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine

3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine (PubChem CID 135152599) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine
PubChem CID135152599
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine
SMILESCOC1(C)c2ccccc2C(c2nnc3ccccc3n2)=NC1(C)C
InChIInChI=1S/C20H20N4O/c1-19(2)20(3,25-4)14-10-6-5-9-13(14)17(22-19)18-21-15-11-7-8-12-16(15)23-24-18/h5-12H,1-4H3
InChIKeyURHLXERGCSJOLQ-UHFFFAOYSA-N
XLogP3.52
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4,4-difluoro-3,3,5-trimethylisoquinolin-1-yl)pyrido[2,3-e][1,2,4]triazine
CID 135152909
3-(4-methoxyphenyl)-1,2,4-benzotriazine
CID 12759619
1-(4-methoxyquinolin-2-yl)-3,3,4,4-tetramethylisoquinoline
CID 135152438
3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153202
3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153031
ethane;9-methoxy-9-methylfluorene
CID 91285741
2-(6-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-4-methylsulfanylquinazoline
CID 135153045
3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135152518
3'-methoxy-3'-methylspiro[1,3-dihydroindene-2,2'-indene]-1'-one
CID 142663538
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
3-thiophen-2-yl-1,2,4-benzotriazine
CID 135025345
12,12-dimethyl-3,10-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164748888

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine?
The IUPAC name of 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine (CID 135152599) is 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine.
What is the SMILES notation for 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine?
The canonical SMILES for 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine is COC1(C)c2ccccc2C(c2nnc3ccccc3n2)=NC1(C)C.
What is the InChIKey of 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine?
The InChIKey is URHLXERGCSJOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-19(2)20(3,25-4)14-10-6-5-9-13(14)17(22-19)18-21-15-11-7-8-12-16(15)23-24-18/h5-12H,1-4H3.
What are the key properties of 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine?
3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine has a molecular weight of 332.41 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3,3,4-trimethylisoquinolin-1-yl)-1,2,4-benzotriazine is sourced from PubChem (CID 135152599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).