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Onalespib
CAS: 912999-49-6 | C24H31N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
912999-49-6
Molecular Formula:
C24H31N3O3
Molecular Mass:
409.53 g/mol
Names and Synonyms:
Onalespib
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
Onalespib
ATI 3387
(2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone
Identifiers:
SMILES:
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.53 g/mol | CAS Common Chemistry |
| 409.5300000000002 g/mol | RDKit | |
| 409.23654185199996 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=C(C(O)=CC1O)C(C)C)N2CC3=CC=C(C=C3C2)CN4CCN(C)CC4 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=IFRGXKKQHBVPCQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Onalespib | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.25000000000001 Ų | RDKit |
| LogP | 3.1246000000000023 | RDKit |
| Molar Refractivity | 116.65410000000004 | RDKit |
