4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-B]pyridin-5-yloxy)benzoic acid

C₃₃H₃₅ClN₄O₃CAS 1235865-77-6571.12 g/mol

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Alkene Aryl halide Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₃₃H₃₅ClN₄O₃
Molar mass: 571.12 g/mol
Exact mass: 570.2398 Da
logP: 7.44Crippen estimate
Polar surface area: 81.7 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 7

Identifiers

CAS number

1235865-77-6

SMILES

CC1(C)CCC(CN2CCN(c3ccc(C(=O)O)c(Oc4c[nH]c5nccc-5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1

InChIKey

DMRMYQUGHOAQFW-UHFFFAOYSA-N

InChI

InChI=1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

2 names

Benzoic acid, 4-[4-[[2-(4-chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-
2-[(1H-Pyrrolo[2,3-b]pyridin-5-yl)oxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohex-1-enyl]methyl]piperazin-1-yl]benzoic acid

Work with 4-[4-[[2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexen-1-yl]methyl]-1-piperazinyl]-2-(1H-pyrrolo[2,3-B]pyridin-5-yloxy)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Abt 1991257044-40-859 % similar 1-((2-(4-Chlorophenyl)-4,4-dimethylcyclohex-1-en-1-yl)methyl)piperazine1228780-72-044 % similar 1-((4′-Chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1′-biphenyl]-2-yl)methyl)piperazine dihydrochloride1628047-87-942 % similar Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-B]pyridin-5-yloxy)-, 1,1-dimethylethyl ester1628047-84-637 % similar 1H-Pyrrolo[2,3-B]pyridine-5-carboxylic acid754214-42-133 % similar 2-(4-Chlorophenyl)-4,4-dimethyl-1-cyclohexene-1-carboxaldehyde1228837-05-532 % similar 4-Chloro-2-methoxybenzoic acid57479-70-630 % similar Navitoclax923564-51-630 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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