2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile

C21H17BrN4O — CID 42609570

IUPAC2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
SMILESCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C21H17BrN4O/c1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27/h4-11H,1-3H3
InChIKeyAEWUWGWDTHMGQU-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.44
Rot. Bonds2

About 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile

2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile (PubChem CID 42609570) has the molecular formula C21H17BrN4O and a molecular weight of 421.30 g/mol. Its IUPAC name is 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
PubChem CID42609570
Molecular FormulaC21H17BrN4O
Molecular Weight421.30 g/mol
Exact Mass420.06
IUPAC Name2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile
SMILESCn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Br)ccc3ncc21
InChIInChI=1S/C21H17BrN4O/c1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27/h4-11H,1-3H3
InChIKeyAEWUWGWDTHMGQU-UHFFFAOYSA-N
XLogP4.44
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile (CID 42609570) is 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile is Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(Br)ccc3ncc21.
What is the InChIKey of 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
The InChIKey is AEWUWGWDTHMGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O/c1-21(2,12-23)13-4-7-15(8-5-13)26-19-16-10-14(22)6-9-17(16)24-11-18(19)25(3)20(26)27/h4-11H,1-3H3.
What are the key properties of 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile?
2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile has a molecular weight of 421.30 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-bromo-3-methyl-2-oxoimidazo[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 42609570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).