8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine

C20H14BrN3 — CID 89034398

IUPAC8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine
SMILESNc1c(-c2ccc(-c3cccnc3)cc2)cc2ccncc2c1Br
InChIInChI=1S/C20H14BrN3/c21-19-18-12-24-9-7-15(18)10-17(20(19)22)14-5-3-13(4-6-14)16-2-1-8-23-11-16/h1-12H,22H2
InChIKeyKOGPXFRCBGEIFL-UHFFFAOYSA-N
MW376.26 g/mol
LogP5.31
Rot. Bonds2

About 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine

8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine (PubChem CID 89034398) has the molecular formula C20H14BrN3 and a molecular weight of 376.26 g/mol. Its IUPAC name is 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine.

Molecular Properties

Compound Name8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine
PubChem CID89034398
Molecular FormulaC20H14BrN3
Molecular Weight376.26 g/mol
Exact Mass375.04
IUPAC Name8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine
SMILESNc1c(-c2ccc(-c3cccnc3)cc2)cc2ccncc2c1Br
InChIInChI=1S/C20H14BrN3/c21-19-18-12-24-9-7-15(18)10-17(20(19)22)14-5-3-13(4-6-14)16-2-1-8-23-11-16/h1-12H,22H2
InChIKeyKOGPXFRCBGEIFL-UHFFFAOYSA-N
XLogP5.31
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.26
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine?
The IUPAC name of 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine (CID 89034398) is 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine.
What is the SMILES notation for 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine?
The canonical SMILES for 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine is Nc1c(-c2ccc(-c3cccnc3)cc2)cc2ccncc2c1Br.
What is the InChIKey of 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine?
The InChIKey is KOGPXFRCBGEIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3/c21-19-18-12-24-9-7-15(18)10-17(20(19)22)14-5-3-13(4-6-14)16-2-1-8-23-11-16/h1-12H,22H2.
What are the key properties of 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine?
8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine has a molecular weight of 376.26 g/mol, XLogP of 5.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(4-pyridin-3-ylphenyl)isoquinolin-7-amine is sourced from PubChem (CID 89034398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).