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Molecule
Luminespib
CAS: 747412-49-3 · C26H31N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 747412-49-3
- Molecular Formula
- C26H31N3O5
- Molecular Mass
- 465.55 g/mol
Identifiers
CAS Registry Number
747412-49-3
SMILES
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1
InChI Key
NDAZATDQFDPQBD-UHFFFAOYSA-N
InChI
InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
Names and Synonyms
- Luminespib Common Name
- 3-Isoxazolecarboxamide, 5-[2,4-dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]- Synonym
- 5-[2,4-Dihydroxy-5-(1-methylethyl)phenyl]-N-ethyl-4-[4-(4-morpholinylmethyl)phenyl]-3-isoxazolecarboxamide Synonym
- NVP-AUY 922 Synonym
- VER 52296 Synonym
- AUY 922 Synonym
- NVR-AUY 922 Synonym
- NVP-AUY 922NX Synonym
- Luminespib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 465.55 g/mol | CAS Common Chemistry |
| 465.55000000000035 g/mol | RDKit | |
| 466.558 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Luminespib | CAS Common Chemistry |
| Canonical SMILES | O=C(NCC)C1=NOC(C=2C=C(C(O)=CC2O)C(C)C)=C1C3=CC=C(C=C3)CN4CCOCC4 | CAS Common Chemistry |
| InChI | InChI=1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32) | CAS Common Chemistry |
| InChI Key | InChIKey=NDAZATDQFDPQBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | AUY 922 | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 108.06 Ų | RDKit |
| 103.39 Ų | chempirical lib | |
| LogP | 4.125100000000003 | RDKit |
| 4.1251 | RDKit | |
| 3.96 | chempirical lib | |
| Molar Refractivity | 128.8968 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3846 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 465.226371092 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 465.55 g/mol. Edit any field — others recompute live.
