4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid

C21H23BrClN3O3 — CID 122509315

IUPAC4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1c(Br)nc2c1C(c1ccc(Cl)cc1)N(C1CCC(C(=O)O)CC1)C2=O
InChIInChI=1S/C21H23BrClN3O3/c1-11(2)25-18-16(24-21(25)22)19(27)26(15-9-5-13(6-10-15)20(28)29)17(18)12-3-7-14(23)8-4-12/h3-4,7-8,11,13,15,17H,5-6,9-10H2,1-2H3,(H,28,29)
InChIKeyMWYLPJOHRKOBSV-UHFFFAOYSA-N
MW480.79 g/mol
LogP5.07
Rot. Bonds4

About 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid

4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 122509315) has the molecular formula C21H23BrClN3O3 and a molecular weight of 480.79 g/mol. Its IUPAC name is 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid
PubChem CID122509315
Molecular FormulaC21H23BrClN3O3
Molecular Weight480.79 g/mol
Exact Mass479.06
IUPAC Name4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid
SMILESCC(C)n1c(Br)nc2c1C(c1ccc(Cl)cc1)N(C1CCC(C(=O)O)CC1)C2=O
InChIInChI=1S/C21H23BrClN3O3/c1-11(2)25-18-16(24-21(25)22)19(27)26(15-9-5-13(6-10-15)20(28)29)17(18)12-3-7-14(23)8-4-12/h3-4,7-8,11,13,15,17H,5-6,9-10H2,1-2H3,(H,28,29)
InChIKeyMWYLPJOHRKOBSV-UHFFFAOYSA-N
XLogP5.07
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.79
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate
CID 137301307
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-[3-chloro-2-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyridin-5-yl]-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 138657371
2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 138657331
2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 123780115
2-(4-chlorophenyl)-1-cyclopentyl-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108641760
4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
CID 2735792
(4Z)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclopentylpyrrolidine-2,3-dione
CID 108641736
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-[4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
CID 108600493
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
(3R,4S)-3-(4-chlorophenyl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071384

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid (CID 122509315) is 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid is CC(C)n1c(Br)nc2c1C(c1ccc(Cl)cc1)N(C1CCC(C(=O)O)CC1)C2=O.
What is the InChIKey of 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is MWYLPJOHRKOBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3/c1-11(2)25-18-16(24-21(25)22)19(27)26(15-9-5-13(6-10-15)20(28)29)17(18)12-3-7-14(23)8-4-12/h3-4,7-8,11,13,15,17H,5-6,9-10H2,1-2H3,(H,28,29).
What are the key properties of 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid?
4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 480.79 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122509315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).