5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

C21H23N3O3 — CID 1376936

IUPAC5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc(-c2nnc3n2C(C)(C)Cc2ccccc2-3)cc(OC)c1OC
InChIInChI=1S/C21H23N3O3/c1-21(2)12-13-8-6-7-9-15(13)20-23-22-19(24(20)21)14-10-16(25-3)18(27-5)17(11-14)26-4/h6-11H,12H2,1-5H3
InChIKeyUMCSDNAWBPUNIJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.93
Rot. Bonds4

About 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline

5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 1376936) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

Compound Name5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
PubChem CID1376936
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline
SMILESCOc1cc(-c2nnc3n2C(C)(C)Cc2ccccc2-3)cc(OC)c1OC
InChIInChI=1S/C21H23N3O3/c1-21(2)12-13-8-6-7-9-15(13)20-23-22-19(24(20)21)14-10-16(25-3)18(27-5)17(11-14)26-4/h6-11H,12H2,1-5H3
InChIKeyUMCSDNAWBPUNIJ-UHFFFAOYSA-N
XLogP3.93
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The IUPAC name of 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 1376936) is 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline.
What is the SMILES notation for 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The canonical SMILES for 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1cc(-c2nnc3n2C(C)(C)Cc2ccccc2-3)cc(OC)c1OC.
What is the InChIKey of 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
The InChIKey is UMCSDNAWBPUNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-21(2)12-13-8-6-7-9-15(13)20-23-22-19(24(20)21)14-10-16(25-3)18(27-5)17(11-14)26-4/h6-11H,12H2,1-5H3.
What are the key properties of 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline?
5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 365.43 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-(3,4,5-trimethoxyphenyl)-6H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 1376936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).