2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone

C20H26BrNO — CID 90715050

IUPAC2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
SMILESCc1cc2c(cc1Br)C(CC(=O)C1CCCCC1)=NC(C)(C)C2
InChIInChI=1S/C20H26BrNO/c1-13-9-15-12-20(2,3)22-18(16(15)10-17(13)21)11-19(23)14-7-5-4-6-8-14/h9-10,14H,4-8,11-12H2,1-3H3
InChIKeyUWTXYJDWPLWZSA-UHFFFAOYSA-N
MW376.34 g/mol
LogP5.42
Rot. Bonds3

About 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone

2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone (PubChem CID 90715050) has the molecular formula C20H26BrNO and a molecular weight of 376.34 g/mol. Its IUPAC name is 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
PubChem CID90715050
Molecular FormulaC20H26BrNO
Molecular Weight376.34 g/mol
Exact Mass375.12
IUPAC Name2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone
SMILESCc1cc2c(cc1Br)C(CC(=O)C1CCCCC1)=NC(C)(C)C2
InChIInChI=1S/C20H26BrNO/c1-13-9-15-12-20(2,3)22-18(16(15)10-17(13)21)11-19(23)14-7-5-4-6-8-14/h9-10,14H,4-8,11-12H2,1-3H3
InChIKeyUWTXYJDWPLWZSA-UHFFFAOYSA-N
XLogP5.42
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.34
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone?
The IUPAC name of 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone (CID 90715050) is 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone.
What is the SMILES notation for 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone?
The canonical SMILES for 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone is Cc1cc2c(cc1Br)C(CC(=O)C1CCCCC1)=NC(C)(C)C2.
What is the InChIKey of 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone?
The InChIKey is UWTXYJDWPLWZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO/c1-13-9-15-12-20(2,3)22-18(16(15)10-17(13)21)11-19(23)14-7-5-4-6-8-14/h9-10,14H,4-8,11-12H2,1-3H3.
What are the key properties of 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone?
2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone has a molecular weight of 376.34 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3,3,6-trimethyl-4H-isoquinolin-1-yl)-1-cyclohexylethanone is sourced from PubChem (CID 90715050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).