7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one

C19H21N3O — CID 122626734

IUPAC7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one
SMILESCN(C)c1ccc(-c2cc3ccc(N(C)C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H21N3O/c1-21(2)15-8-5-13(6-9-15)18-11-14-7-10-16(22(3)4)12-17(14)19(23)20-18/h5-12H,1-4H3,(H,20,23)
InChIKeyWPTBAHVJHOWFLL-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.33
Rot. Bonds3

About 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one

7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one (PubChem CID 122626734) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one
PubChem CID122626734
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one
SMILESCN(C)c1ccc(-c2cc3ccc(N(C)C)cc3c(=O)[nH]2)cc1
InChIInChI=1S/C19H21N3O/c1-21(2)15-8-5-13(6-9-15)18-11-14-7-10-16(22(3)4)12-17(14)19(23)20-18/h5-12H,1-4H3,(H,20,23)
InChIKeyWPTBAHVJHOWFLL-UHFFFAOYSA-N
XLogP3.33
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one?
The IUPAC name of 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one (CID 122626734) is 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one?
The canonical SMILES for 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one is CN(C)c1ccc(-c2cc3ccc(N(C)C)cc3c(=O)[nH]2)cc1.
What is the InChIKey of 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one?
The InChIKey is WPTBAHVJHOWFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-21(2)15-8-5-13(6-9-15)18-11-14-7-10-16(22(3)4)12-17(14)19(23)20-18/h5-12H,1-4H3,(H,20,23).
What are the key properties of 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one?
7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one has a molecular weight of 307.40 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-3-[4-(dimethylamino)phenyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 122626734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).