6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine

C26H26N6O — CID 73389107

IUPAC6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1
InChIInChI=1S/C26H26N6O/c1-16-27-14-23(31(16)3)18-6-7-20-13-29-26(12-21(20)10-18)30-22-9-8-19(11-25(22)33-5)24-15-28-17(2)32(24)4/h6-15H,1-5H3,(H,29,30)
InChIKeyFJBMPHSBVJCRAS-UHFFFAOYSA-N
MW438.54 g/mol
LogP5.40
Rot. Bonds5

About 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine

6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine (PubChem CID 73389107) has the molecular formula C26H26N6O and a molecular weight of 438.54 g/mol. Its IUPAC name is 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine
PubChem CID73389107
Molecular FormulaC26H26N6O
Molecular Weight438.54 g/mol
Exact Mass438.22
IUPAC Name6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1
InChIInChI=1S/C26H26N6O/c1-16-27-14-23(31(16)3)18-6-7-20-13-29-26(12-21(20)10-18)30-22-9-8-19(11-25(22)33-5)24-15-28-17(2)32(24)4/h6-15H,1-5H3,(H,29,30)
InChIKeyFJBMPHSBVJCRAS-UHFFFAOYSA-N
XLogP5.40
TPSA69.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine?
The IUPAC name of 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine (CID 73389107) is 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine?
The canonical SMILES for 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine is COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3cnc(C)n3C)ccc2cn1.
What is the InChIKey of 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine?
The InChIKey is FJBMPHSBVJCRAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O/c1-16-27-14-23(31(16)3)18-6-7-20-13-29-26(12-21(20)10-18)30-22-9-8-19(11-25(22)33-5)24-15-28-17(2)32(24)4/h6-15H,1-5H3,(H,29,30).
What are the key properties of 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine?
6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine has a molecular weight of 438.54 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethylimidazol-4-yl)-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine is sourced from PubChem (CID 73389107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).