Back to Search
7-(3,5-Dimethyl-4-Isoxazolyl)-1,3-Dihydro-8-Methoxy-1-[(1R)-1-(2-Pyridinyl)Ethyl]-2H-Imidazo[4,5-C]Quinolin-2-One
CAS: 1300031-49-5 | C23H21N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1300031-49-5
Molecular Formula:
C23H21N5O3
Molecular Mass:
415.45 g/mol
Names and Synonyms:
7-(3,5-Dimethyl-4-Isoxazolyl)-1,3-Dihydro-8-Methoxy-1-[(1R)-1-(2-Pyridinyl)Ethyl]-2H-Imidazo[4,5-C]Quinolin-2-One
2H-Imidazo[4,5-c]quinolin-2-one, 7-(3,5-dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-
7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]quinolin-2-one
I-BET 151
GSK 1210151A
GSK1210151
1-BET 151
Identifiers:
SMILES:
COc1cc2c(cc1-c1c(C)noc1C)ncc1nc(O)n([C@H](C)c3ccccn3)c12
InChI:
InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
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 | 415.45 g/mol | CAS Common Chemistry |
| 415.4530000000001 g/mol | RDKit | |
| 415.1644395320001 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CN=C3C=C(C(OC)=CC3=C2N1C(C4=NC=CC=C4)C)C=5C(=NOC5C)C | CAS Common Chemistry |
| InChI | InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VUVUVNZRUGEAHB-CYBMUJFWSA-N | CAS Common Chemistry |
| Name | 7-(3,5-Dimethyl-4-isoxazolyl)-1,3-dihydro-8-methoxy-1-[(1R)-1-(2-pyridinyl)ethyl]-2H-imidazo[4,5-c]quinolin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 99.09000000000002 Ų | RDKit |
| LogP | 4.574840000000003 | RDKit |
| Molar Refractivity | 116.2718 | RDKit |
