2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C21H24BrClN2O2 — CID 86703183

IUPAC2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1cc(Cl)ccc1C1c2c(cc(Br)n2C(C)C)C(=O)N1C1CCOCC1
InChIInChI=1S/C21H24BrClN2O2/c1-12(2)24-18(22)11-17-20(24)19(16-5-4-14(23)10-13(16)3)25(21(17)26)15-6-8-27-9-7-15/h4-5,10-12,15,19H,6-9H2,1-3H3
InChIKeyLWMQWRHLABLPHT-UHFFFAOYSA-N
MW451.79 g/mol
LogP5.52
Rot. Bonds3

About 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 86703183) has the molecular formula C21H24BrClN2O2 and a molecular weight of 451.79 g/mol. Its IUPAC name is 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID86703183
Molecular FormulaC21H24BrClN2O2
Molecular Weight451.79 g/mol
Exact Mass450.07
IUPAC Name2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCc1cc(Cl)ccc1C1c2c(cc(Br)n2C(C)C)C(=O)N1C1CCOCC1
InChIInChI=1S/C21H24BrClN2O2/c1-12(2)24-18(22)11-17-20(24)19(16-5-4-14(23)10-13(16)3)25(21(17)26)15-6-8-27-9-7-15/h4-5,10-12,15,19H,6-9H2,1-3H3
InChIKeyLWMQWRHLABLPHT-UHFFFAOYSA-N
XLogP5.52
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.79
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703173
2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703191
2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058431
6-chloro-2-(oxan-4-yl)-3,4-dihydroisoquinolin-1-one
CID 67468989
4-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703146
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058440
(6S)-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-6-(4-chloro-2-methylphenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90016040
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(4-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678261
(2R)-2-(4-chloro-2-methylphenyl)azetidine
CID 130665012
4-(4-chloro-2-methylphenyl)oxane-2,6-dione
CID 86662457
4-(4-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766987
2-(4-chlorophenyl)-5-methyl-3-(oxan-4-yl)imidazolidin-4-one
CID 83256838

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 86703183) is 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is Cc1cc(Cl)ccc1C1c2c(cc(Br)n2C(C)C)C(=O)N1C1CCOCC1.
What is the InChIKey of 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is LWMQWRHLABLPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN2O2/c1-12(2)24-18(22)11-17-20(24)19(16-5-4-14(23)10-13(16)3)25(21(17)26)15-6-8-27-9-7-15/h4-5,10-12,15,19H,6-9H2,1-3H3.
What are the key properties of 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 451.79 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 86703183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).