6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid

C27H25BrN2O4 — CID 3473184

IUPAC6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid
SMILESCCc1cc(Br)cc2c(C(=O)O)cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc12
InChIInChI=1S/C27H25BrN2O4/c1-3-15-11-17(28)12-20-22(27(33)34)13-23(29-24(15)20)16-5-7-18(8-6-16)30-25(31)19-9-4-14(2)10-21(19)26(30)32/h5-8,11-14,19,21H,3-4,9-10H2,1-2H3,(H,33,34)
InChIKeyOJDLZBHIMWJWKW-UHFFFAOYSA-N
MW521.41 g/mol
LogP5.85
Rot. Bonds4

About 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid

6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid (PubChem CID 3473184) has the molecular formula C27H25BrN2O4 and a molecular weight of 521.41 g/mol. Its IUPAC name is 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid
PubChem CID3473184
Molecular FormulaC27H25BrN2O4
Molecular Weight521.41 g/mol
Exact Mass520.10
IUPAC Name6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid
SMILESCCc1cc(Br)cc2c(C(=O)O)cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc12
InChIInChI=1S/C27H25BrN2O4/c1-3-15-11-17(28)12-20-22(27(33)34)13-23(29-24(15)20)16-5-7-18(8-6-16)30-25(31)19-9-4-14(2)10-21(19)26(30)32/h5-8,11-14,19,21H,3-4,9-10H2,1-2H3,(H,33,34)
InChIKeyOJDLZBHIMWJWKW-UHFFFAOYSA-N
XLogP5.85
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.41
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

[2-oxo-2-(4-phenylphenyl)ethyl] 6-bromo-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-ethylquinoline-4-carboxylate
CID 19646687
[2-(2,4-dichlorophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4991585
(1-oxo-1-phenylpropan-2-yl) 6-bromo-7-chloro-8-methyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4647578
[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4294811
(3aS,5R,7aS)-2-(4-bromophenyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98256328
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-bromo-2-[4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
CID 3404639
phenacyl 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 98106419
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 98106322
[1-(3-chlorophenyl)-1-oxopropan-2-yl] 6-bromo-8-ethyl-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4112424
[2-(4-fluorophenyl)-2-oxoethyl] 8-chloro-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 5086488
[2-(4-chlorophenyl)-2-oxoethyl] 2-[4-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]-6-methylquinoline-4-carboxylate
CID 98106450
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-ethylquinoline-4-carboxylate
CID 4103495

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid (CID 3473184) is 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid is CCc1cc(Br)cc2c(C(=O)O)cc(-c3ccc(N4C(=O)C5CCC(C)CC5C4=O)cc3)nc12.
What is the InChIKey of 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is OJDLZBHIMWJWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O4/c1-3-15-11-17(28)12-20-22(27(33)34)13-23(29-24(15)20)16-5-7-18(8-6-16)30-25(31)19-9-4-14(2)10-21(19)26(30)32/h5-8,11-14,19,21H,3-4,9-10H2,1-2H3,(H,33,34).
What are the key properties of 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid?
6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 521.41 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-ethyl-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 3473184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).