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Molecule
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
Identifiers
CAS Registry Number
912999-49-6
SMILES
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O
InChI Key
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
Names and Synonyms
- Onalespib Synonym
- Methanone, [1,3-dihydro-5-[(4-methyl-1-piperazinyl)methyl]-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]- Synonym
- 1H-Isoindole, 2-[2,4-dihydroxy-5-(1-methylethyl)benzoyl]-2,3-dihydro-5-[(4-methyl-1-piperazinyl)methyl]- Synonym
- [1,3-Dihydro-5-[(4-methyl-1-piperazinyl)methyl]-2H-isoindol-2-yl][2,4-dihydroxy-5-(1-methylethyl)phenyl]methanone Synonym
- (2,4-Dihydroxy-5-isopropylphenyl)[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone Synonym
- AT 13387 Synonym
- AT 13387X Synonym
- Onalespib Synonym
- ATI 3387 Synonym
- (2,4-Dihydroxy-5-propan-2-ylphenyl)-[5-[(4-methylpiperazin-1-yl)methyl]-1,3-dihydroisoindol-2-yl]methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.53 g/mol | CAS Common Chemistry |
| 409.5300000000002 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 |
| 67.25 Ų | RDKit | |
| 66.56 Ų | chempirical lib | |
| LogP | 3.1246000000000023 | RDKit |
| 3.1246 | RDKit | |
| Molar Refractivity | 116.65410000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4583 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 409.23654185199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 409.53 g/mol. Edit any field — others recompute live.
