7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C20H21N3O2 — CID 696427

IUPAC7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1ccc(OC)c2c1CC(C)(C)n1c(-c3ccccc3)nnc1-2
InChIInChI=1S/C20H21N3O2/c1-20(2)12-14-15(24-3)10-11-16(25-4)17(14)19-22-21-18(23(19)20)13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyAHQPDKZRNZQLSQ-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.92
Rot. Bonds3

About 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline

7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 696427) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID696427
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1ccc(OC)c2c1CC(C)(C)n1c(-c3ccccc3)nnc1-2
InChIInChI=1S/C20H21N3O2/c1-20(2)12-14-15(24-3)10-11-16(25-4)17(14)19-22-21-18(23(19)20)13-8-6-5-7-9-13/h5-11H,12H2,1-4H3
InChIKeyAHQPDKZRNZQLSQ-UHFFFAOYSA-N
XLogP3.92
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 696427) is 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1ccc(OC)c2c1CC(C)(C)n1c(-c3ccccc3)nnc1-2.
What is the InChIKey of 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is AHQPDKZRNZQLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-20(2)12-14-15(24-3)10-11-16(25-4)17(14)19-22-21-18(23(19)20)13-8-6-5-7-9-13/h5-11H,12H2,1-4H3.
What are the key properties of 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 335.41 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10-dimethoxy-5,5-dimethyl-3-phenyl-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 696427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).