Aripiprazole lauroxil

C₃₆H₅₁Cl₂N₃O₄CAS 1259305-29-7660.72 g/mol

Open in Covalent MOL file

Amide Aryl halide Ester Ether Lactam Tertiary amine

Properties

Molecular formula: C₃₆H₅₁Cl₂N₃O₄
Molar mass: 660.72 g/mol
Exact mass: 659.3257 Da
logP: 8.68Crippen estimate
Polar surface area: 62.3 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 19

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H332 Harmful if inhaled50% of notifiers
H361f Suspected of damaging fertility50% of notifiers
H372 Causes damage to organs through prolonged or repeated exposure50% of notifiers
H412 Harmful to aquatic life with long lasting effects50% of notifiers
H413 May cause long lasting harmful effects to aquatic life50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P318, P319, P321, P330, P362+P364, P405, P501

Identifiers

CAS number

1259305-29-7

SMILES

CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21

InChIKey

DDINXHAORAAYAD-UHFFFAOYSA-N

InChI

InChI=1S/C36H51Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-35(43)45-28-41-33-27-30(19-17-29(33)18-20-34(41)42)44-26-12-11-21-39-22-24-40(25-23-39)32-15-13-14-31(37)36(32)38/h13-15,17,19,27H,2-12,16,18,20-26,28H2,1H3

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

Names and synonyms

3 names

Dodecanoic acid, [7-[4-[4-(2,3-dichlorophenyl)-1-piperazinyl]butoxy]-3,4-dihydro-2-oxo-1(2H)-quinolinyl]methyl ester
RDC 3317
(7-(4-(4-(2,3-Dichlorophenyl)piperazin-1-yl)butoxy)-2-oxo-3,4-dihydroquinolin-1(2H)-yl)methyl dodecanoate

Work with Aripiprazole lauroxil

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

Aripiprazole129722-12-952 % similar Dehydroaripiprazole129722-25-445 % similar Fluphenazine decanoate5002-47-136 % similar Dyclonine586-60-735 % similar Decanoic acid, 2-[4-(phenylmethoxy)phenyl]ethyl ester848484-93-535 % similar Dyclonine536-43-634 % similar Octabenzone1843-05-631 % similar 2-Hydroxy-4-dodecyloxybenzophenone2985-59-331 % similar

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

Elsewhere

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