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Dactolisib
CAS: 915019-65-7 | C30H23N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
915019-65-7
Molecular Formula:
C30H23N5O
Molecular Mass:
469.55 g/mol
Names and Synonyms:
Dactolisib
Benzeneacetonitrile, 4-[2,3-dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-α,α-dimethyl-
4-[2,3-Dihydro-3-methyl-2-oxo-8-(3-quinolinyl)-1H-imidazo[4,5-c]quinolin-1-yl]-α,α-dimethylbenzeneacetonitrile
2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-2,3-dihydroimidazo[4,5-c]quinolin-1-yl]phenyl]propionitrile
NVP-BEZ 235
BEZ 235
Dactolisib
NVP-BEZ 235NX
NVPBE 235
BEZ 23
RTB 101
2-Methyl-2-[4-[3-methyl-2-oxo-8-(quinolin-3-yl)-1H,2H,3H-imidazo[4,5-c]quinolin-1-yl]phenyl]propanenitrile
2-Methyl-2-[4-(3-methyl-2-oxo-8-quinolin-3-ylimidazo[4,5-c]quinolin-1-yl)phenyl]propanenitrile
Identifiers:
SMILES:
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 469.55 g/mol | CAS Common Chemistry |
| 469.5480000000002 g/mol | RDKit | |
| 469.19026035600007 g/mol | RDKit | |
| 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 |
| Dactolisib | CAS Common Chemistry | |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 76.5 Ų | RDKit |
| LogP | 5.893780000000005 | RDKit |
| Molar Refractivity | 143.1929999999998 | RDKit |
