Alectinib

C₃₀H₃₄N₄O₂CAS 1256580-46-7482.63 g/mol

Open in Covalent MOL file

Ether Ketone Nitrile Tertiary amine

Properties

Molecular formula: C₃₀H₃₄N₄O₂
Molar mass: 482.63 g/mol
Exact mass: 482.2682 Da
logP: 4.77Crippen estimate
Polar surface area: 72.4 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 3

Hazards

Warning

H341 Suspected of causing genetic defects33.3% of notifiers
H361 Suspected of damaging fertility or the unborn child33.3% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure33.3% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P280, P318, P319, P405, P501

Identifiers

CAS number

1256580-46-7

SMILES

CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O

InChIKey

KDGFLJKFZUIJMX-UHFFFAOYSA-N

InChI

InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.10 (br s, 1H), 7.83 (d, J = 7.9 Hz, 1H), 7.76 (d, J = 1.0 Hz, 1H), 7.48 (dd, J = 7.9, 1.0 Hz, 1H), 7.43 (s, 1H), 6.79 (s, 1H), 3.72 (t, J = 7.0 Hz, 4H), 3.15 (t, J = 7.0 Hz, 4H), 2.94 (t, J = 7.0 Hz, 4H), 2.82 (quint, J = 7.0 Hz, 1H), 2.63 (q, J = 7.0 Hz, 2H), 1.87 (q, J = 7.0 Hz, 4H), 1.56 (s, 6H), 1.21 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 196.7, 153.5, 150.1, 147.9, 135.7, 133.4, 129.8, 125.0, 123.4, 122.4, 121.4, 118.7, 114.7, 108.9, 108.5, 106.0, 67.5, 66.3, 53.2, 49.2, 42.1, 31.9, 31.4, 28.9, 16.1.

[M + H]+

[M + H]+ Calcd for C30H35N4O2 483.2755

[M + Na]+

[M + Na]+ Calcd for C30H34N4NaO2 505.2574

[M − H]−

[M − H]− Calcd for C30H33N4O2 481.2609

Elemental analysis

Anal. Calcd for C30H34N4O2: C, 74.66; H, 7.10; N, 11.61.

Weigh it out

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

Names and synonyms

9 names

5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-
9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
AF 802
CH 5424802
CH 542480210
RG 7853
RG7853
RG-7853
Alecensa free base

Work with Alectinib

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Alectinib hydrochloride1256589-74-8Salt

Similar compounds

1,1-Dimethylethyl 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-1H-indole-3-carboxylate1256584-75-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook