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

C28H28N6O — CID 73388936

IUPAC6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3ccc(N(C)C)nc3)ccc2cn1
InChIInChI=1S/C28H28N6O/c1-18-29-17-25(34(18)4)20-8-10-24(26(13-20)35-5)32-27-14-23-12-19(6-7-22(23)15-30-27)21-9-11-28(31-16-21)33(2)3/h6-17H,1-5H3,(H,30,32)
InChIKeyPLZJGMJKGCJHFA-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.82
Rot. Bonds6

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

6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine (PubChem CID 73388936) has the molecular formula C28H28N6O and a molecular weight of 464.57 g/mol. Its IUPAC name is 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine.

Molecular Properties

Compound Name6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine
PubChem CID73388936
Molecular FormulaC28H28N6O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine
SMILESCOc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3ccc(N(C)C)nc3)ccc2cn1
InChIInChI=1S/C28H28N6O/c1-18-29-17-25(34(18)4)20-8-10-24(26(13-20)35-5)32-27-14-23-12-19(6-7-22(23)15-30-27)21-9-11-28(31-16-21)33(2)3/h6-17H,1-5H3,(H,30,32)
InChIKeyPLZJGMJKGCJHFA-UHFFFAOYSA-N
XLogP5.82
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine?
The IUPAC name of 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine (CID 73388936) is 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine.
What is the SMILES notation for 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine?
The canonical SMILES for 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine is COc1cc(-c2cnc(C)n2C)ccc1Nc1cc2cc(-c3ccc(N(C)C)nc3)ccc2cn1.
What is the InChIKey of 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine?
The InChIKey is PLZJGMJKGCJHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O/c1-18-29-17-25(34(18)4)20-8-10-24(26(13-20)35-5)32-27-14-23-12-19(6-7-22(23)15-30-27)21-9-11-28(31-16-21)33(2)3/h6-17H,1-5H3,(H,30,32).
What are the key properties of 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine?
6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine has a molecular weight of 464.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(dimethylamino)-3-pyridinyl]-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]isoquinolin-3-amine is sourced from PubChem (CID 73388936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).