8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine

C26H24BrN3O — CID 89034390

IUPAC8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine
SMILESNc1c(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2)cc2ccncc2c1Br
InChIInChI=1S/C26H24BrN3O/c27-25-24-16-29-10-9-22(24)15-23(26(25)28)21-7-5-20(6-8-21)19-3-1-18(2-4-19)17-30-11-13-31-14-12-30/h1-10,15-16H,11-14,17,28H2
InChIKeyUOXXHYLJTOPRTQ-UHFFFAOYSA-N
MW474.40 g/mol
LogP5.75
Rot. Bonds4

About 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine

8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine (PubChem CID 89034390) has the molecular formula C26H24BrN3O and a molecular weight of 474.40 g/mol. Its IUPAC name is 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine.

Molecular Properties

Compound Name8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine
PubChem CID89034390
Molecular FormulaC26H24BrN3O
Molecular Weight474.40 g/mol
Exact Mass473.11
IUPAC Name8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine
SMILESNc1c(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2)cc2ccncc2c1Br
InChIInChI=1S/C26H24BrN3O/c27-25-24-16-29-10-9-22(24)15-23(26(25)28)21-7-5-20(6-8-21)19-3-1-18(2-4-19)17-30-11-13-31-14-12-30/h1-10,15-16H,11-14,17,28H2
InChIKeyUOXXHYLJTOPRTQ-UHFFFAOYSA-N
XLogP5.75
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine?
The IUPAC name of 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine (CID 89034390) is 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine.
What is the SMILES notation for 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine?
The canonical SMILES for 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine is Nc1c(-c2ccc(-c3ccc(CN4CCOCC4)cc3)cc2)cc2ccncc2c1Br.
What is the InChIKey of 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine?
The InChIKey is UOXXHYLJTOPRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O/c27-25-24-16-29-10-9-22(24)15-23(26(25)28)21-7-5-20(6-8-21)19-3-1-18(2-4-19)17-30-11-13-31-14-12-30/h1-10,15-16H,11-14,17,28H2.
What are the key properties of 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine?
8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine has a molecular weight of 474.40 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]isoquinolin-7-amine is sourced from PubChem (CID 89034390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).