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Molecule
Dactolisib
CAS: 915019-65-7 · C30H23N5O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 915019-65-7
- Molecular Formula
- C30H23N5O
- Molecular Mass
- 469.55 g/mol
Identifiers
CAS Registry Number
915019-65-7
SMILES
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
InChI Key
JOGKUKXHTYWRGZ-UHFFFAOYSA-N
InChI
InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3
Names and Synonyms
- Dactolisib Synonym
- Benzeneacetonitrile, 4-[2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-α,α-dimethyl- Synonym
- 4-[2,3-Dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-α,α-dimethylbenzeneacetonitrile Synonym
- 2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile Synonym
- NVP-BEZ 235 Synonym
- BEZ 235 Synonym
- Dactolisib Synonym
- NVP-BEZ 235NX Synonym
- NVPBE 235 Synonym
- BEZ 23 Synonym
- RTB 101 Synonym
- 2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-1H,2H,3H-imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile Synonym
- 2-Methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 469.55 g/mol | CAS Common Chemistry |
| 469.5480000000002 g/mol | RDKit | |
| 469.548 g/mol | RDKit | |
| 470.556 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dactolisib | CAS Common Chemistry |
| Canonical SMILES | N#CC(C1=CC=C(C=C1)N2C(=O)N(C=3C=NC4=CC=C(C=C4C32)C=5C=NC6=CC=CC=C6C5)C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOGKUKXHTYWRGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | BEZ 235 | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 76.5 Ų | RDKit |
| 77.79 Ų | chempirical lib | |
| LogP | 5.893780000000005 | RDKit |
| 5.8938 | RDKit | |
| Molar Refractivity | 143.1929999999998 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| Exact Mass | 469.19026035600007 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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| 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 = 469.55 g/mol. Edit any field — others recompute live.
