7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid

C42H37Br3N6O3 — CID 159430941

IUPAC7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid
SMILESCN(C)c1nccc2ccc(Br)cc12.CN(C)c1nccc2ccc(C(=O)O)cc12.Cc1nccc2ccc(Br)cc12.O=c1[nH]ccc2ccc(Br)cc12
InChIInChI=1S/C12H12N2O2.C11H11BrN2.C10H8BrN.C9H6BrNO/c1-14(2)11-10-7-9(12(15)16)4-3-8(10)5-6-13-11;1-14(2)11-10-7-9(12)4-3-8(10)5-6-13-11;1-7-10-6-9(11)3-2-8(10)4-5-12-7;10-7-2-1-6-3-4-11-9(12)8(6)5-7/h3-7H,1-2H3,(H,15,16);3-7H,1-2H3;2-6H,1H3;1-5H,(H,11,12)
InChIKeyLQYZDROCRFMTKM-UHFFFAOYSA-N
MW913.51 g/mol
LogP10.66
Rot. Bonds3

About 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid

7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid (PubChem CID 159430941) has the molecular formula C42H37Br3N6O3 and a molecular weight of 913.51 g/mol. Its IUPAC name is 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid
PubChem CID159430941
Molecular FormulaC42H37Br3N6O3
Molecular Weight913.51 g/mol
Exact Mass910.05
IUPAC Name7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid
SMILESCN(C)c1nccc2ccc(Br)cc12.CN(C)c1nccc2ccc(C(=O)O)cc12.Cc1nccc2ccc(Br)cc12.O=c1[nH]ccc2ccc(Br)cc12
InChIInChI=1S/C12H12N2O2.C11H11BrN2.C10H8BrN.C9H6BrNO/c1-14(2)11-10-7-9(12(15)16)4-3-8(10)5-6-13-11;1-14(2)11-10-7-9(12)4-3-8(10)5-6-13-11;1-7-10-6-9(11)3-2-8(10)4-5-12-7;10-7-2-1-6-3-4-11-9(12)8(6)5-7/h3-7H,1-2H3,(H,15,16);3-7H,1-2H3;2-6H,1H3;1-5H,(H,11,12)
InChIKeyLQYZDROCRFMTKM-UHFFFAOYSA-N
XLogP10.66
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500913.51
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid?
The IUPAC name of 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid (CID 159430941) is 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid.
What is the SMILES notation for 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid?
The canonical SMILES for 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid is CN(C)c1nccc2ccc(Br)cc12.CN(C)c1nccc2ccc(C(=O)O)cc12.Cc1nccc2ccc(Br)cc12.O=c1[nH]ccc2ccc(Br)cc12.
What is the InChIKey of 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid?
The InChIKey is LQYZDROCRFMTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2.C11H11BrN2.C10H8BrN.C9H6BrNO/c1-14(2)11-10-7-9(12(15)16)4-3-8(10)5-6-13-11;1-14(2)11-10-7-9(12)4-3-8(10)5-6-13-11;1-7-10-6-9(11)3-2-8(10)4-5-12-7;10-7-2-1-6-3-4-11-9(12)8(6)5-7/h3-7H,1-2H3,(H,15,16);3-7H,1-2H3;2-6H,1H3;1-5H,(H,11,12).
What are the key properties of 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid?
7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid has a molecular weight of 913.51 g/mol, XLogP of 10.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N,N-dimethylisoquinolin-1-amine;7-bromo-2H-isoquinolin-1-one;7-bromo-1-methylisoquinoline;1-(dimethylamino)isoquinoline-7-carboxylic acid is sourced from PubChem (CID 159430941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).