2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol

C18H21N3O — CID 153164091

IUPAC2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
SMILESCc1cc(-n2n3c4ccc(C)cc4n23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H21N3O/c1-11-6-7-14-15(9-11)20-19(14)21(20)16-10-12(2)8-13(17(16)22)18(3,4)5/h6-10,22H,1-5H3
InChIKeyWCXJRUQTJSWKEX-UHFFFAOYSA-N
MW295.39 g/mol
LogP4.04
Rot. Bonds1

About 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol

2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol (PubChem CID 153164091) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol.

Molecular Properties

Compound Name2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
PubChem CID153164091
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol
SMILESCc1cc(-n2n3c4ccc(C)cc4n23)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C18H21N3O/c1-11-6-7-14-15(9-11)20-19(14)21(20)16-10-12(2)8-13(17(16)22)18(3,4)5/h6-10,22H,1-5H3
InChIKeyWCXJRUQTJSWKEX-UHFFFAOYSA-N
XLogP4.04
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The IUPAC name of 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol (CID 153164091) is 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol.
What is the SMILES notation for 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The canonical SMILES for 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol is Cc1cc(-n2n3c4ccc(C)cc4n23)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
The InChIKey is WCXJRUQTJSWKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-11-6-7-14-15(9-11)20-19(14)21(20)16-10-12(2)8-13(17(16)22)18(3,4)5/h6-10,22H,1-5H3.
What are the key properties of 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol?
2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol has a molecular weight of 295.39 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methyl-6-(3-methyl-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl)phenol is sourced from PubChem (CID 153164091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).