7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid

C20H19BBr2N4O — CID 90815470

IUPAC7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid
SMILESCB(O)N(C)c1nccc2ccc(Br)cc12.Nc1nccc2ccc(Br)cc12
InChIInChI=1S/C11H12BBrN2O.C9H7BrN2/c1-12(16)15(2)11-10-7-9(13)4-3-8(10)5-6-14-11;10-7-2-1-6-3-4-12-9(11)8(6)5-7/h3-7,16H,1-2H3;1-5H,(H2,11,12)
InChIKeyPUKLTKGCDNOJNT-UHFFFAOYSA-N
MW502.02 g/mol
LogP5.12
Rot. Bonds2

About 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid

7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid (PubChem CID 90815470) has the molecular formula C20H19BBr2N4O and a molecular weight of 502.02 g/mol. Its IUPAC name is 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid.

Molecular Properties

Compound Name7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid
PubChem CID90815470
Molecular FormulaC20H19BBr2N4O
Molecular Weight502.02 g/mol
Exact Mass500.00
IUPAC Name7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid
SMILESCB(O)N(C)c1nccc2ccc(Br)cc12.Nc1nccc2ccc(Br)cc12
InChIInChI=1S/C11H12BBrN2O.C9H7BrN2/c1-12(16)15(2)11-10-7-9(13)4-3-8(10)5-6-14-11;10-7-2-1-6-3-4-12-9(11)8(6)5-7/h3-7,16H,1-2H3;1-5H,(H2,11,12)
InChIKeyPUKLTKGCDNOJNT-UHFFFAOYSA-N
XLogP5.12
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.02
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

7-bromo-N-(3-bromophenyl)isoquinolin-1-amine
CID 46879685
N-(7-Bromo-isoquinolin-1-yl)-guanidine
CID 44339277
2-N,4-N-bis[2-(4-bromophenyl)ethyl]pyrido[2,3-d]pyrimidine-2,4-diamine
CID 56675710
7-Bromoisoquinolin-1-amine
CID 22665734
1-Amino-6-bromoisoquinoline
CID 22607616
6-Bromoisoquinolin-3-Amine
CID 45789831
N-(5-Bromo-isoquinolin-1-yl)-guanidine
CID 44339233
N-(6-Bromo-isoquinolin-1-yl)-guanidine
CID 44339282
6-bromo-N-pyrimidin-4-ylisoquinolin-3-amine
CID 49831052
7-Bromoisoquinolin-3-amine
CID 52987757
2-[12-(1-Aminoisoquinolin-2-ium-2-yl)dodecyl]isoquinolin-2-ium-1-amine dibromide
CID 11227336
7-Bromo-5-methylisoquinolin-1-amine
CID 130908435

Frequently Asked Questions

What is the IUPAC name of 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid?
The IUPAC name of 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid (CID 90815470) is 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid.
What is the SMILES notation for 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid?
The canonical SMILES for 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid is CB(O)N(C)c1nccc2ccc(Br)cc12.Nc1nccc2ccc(Br)cc12.
What is the InChIKey of 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid?
The InChIKey is PUKLTKGCDNOJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BBrN2O.C9H7BrN2/c1-12(16)15(2)11-10-7-9(13)4-3-8(10)5-6-14-11;10-7-2-1-6-3-4-12-9(11)8(6)5-7/h3-7,16H,1-2H3;1-5H,(H2,11,12).
What are the key properties of 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid?
7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid has a molecular weight of 502.02 g/mol, XLogP of 5.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoisoquinolin-1-amine;N-(7-bromoisoquinolin-1-yl)-N-dimethylboronamidic acid is sourced from PubChem (CID 90815470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).