Onalespib

C24H31N3O3CAS 912999-49-6409.53 g/mol

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ONNNOHHO
AmidePhenolTertiary amine

Properties

Molecular formula
C24H31N3O3
Molar mass
409.53 g/mol
Exact mass
409.2365 Da
logP
3.12Crippen estimate
Polar surface area
67.3 Ų
H-bond donors / acceptors
2 / 5
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
912999-49-6
SMILES
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChIKey
IFRGXKKQHBVPCQ-UHFFFAOYSA-N
InChI
InChI=1S/C24H31N3O3/c1-16(2)20-11-21(23(29)12-22(20)28)24(30)27-14-18-5-4-17(10-19(18)15-27)13-26-8-6-25(3)7-9-26/h4-5,10-12,16,28-29H,6-9,13-15H2,1-3H3
Characterization data

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

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.60 (s, 1H), 7.36 (m, J = 7.7 Hz, 1H), 7.36 (m, J = 7.7, 1.6 Hz, 1H), 7.36 (m, J = 1.6 Hz, 1H), 6.26 (s, 1H), 5.30 (br s, 1H), 5.30 (br s, 1H), 4.81 (s, 2H), 4.81 (s, 2H), 3.57 (s, 2H), 2.89 (sept, J = 7.0 Hz, 1H), 2.88 (m, J = 7.0 Hz, 4H), 2.88 (m, J = 7.0 Hz, 4H), 2.22 (s, 3H), 1.21 (d, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 166.3, 158.1, 153.0, 141.8, 141.4, 140.0, 128.4, 128.0, 127.0, 125.6, 125.2, 113.2, 102.9, 58.6, 54.8, 53.8, 52.1, 52.1, 39.8, 38.0, 24.4.
[M + H]+
[M + H]+ Calcd for C24H32N3O3 410.2438
[M + Na]+
[M + Na]+ Calcd for C24H31N3NaO3 432.2258
[M − H]−
[M − H]− Calcd for C24H30N3O3 408.2293
Elemental analysis
Anal. Calcd for C24H31N3O3: C, 70.39; H, 7.63; N, 10.26.

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Names and synonyms

8 names
  • Methanone, [1,3-dihydro-5-[(4-methyl-1-piperazinyl)methyl]-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]-
  • 1H-Isoindole, 2-[2,4-dihydroxy-5-(1-methylethyl)benzoyl]-2,3-dihydro-5-[(4-methyl-1-piperazinyl)methyl]-
  • [1,3-Dihydro-5-[(4-methyl-1-piperazinyl)methyl]-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]methanone
  • (2,4-Dihydroxy-5-isopropylphenyl)[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
  • AT 13387
  • AT 13387X
  • ATI 3387
  • (2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone

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Tanimoto similarity of circular fingerprints over the whole catalogue.

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Elsewhere

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