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Dolasetron
CAS: 115956-12-2 | C19H20N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115956-12-2
Molecular Formula:
C19H20N2O3
Molecular Mass:
324.38 g/mol
Names and Synonyms:
Dolasetron
1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer
1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2α,6α,8α,9aβ)-
2,6-Methano-2H-quinolizine, 1H-indole-3-carboxylic acid deriv.
Dolasetron
MDL 73147
Anemet
Identifiers:
SMILES:
O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChI:
InChI=1/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+
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 | 324.38 g/mol | CAS Common Chemistry |
| 324.38000000000005 g/mol | RDKit | |
| 324.1473925 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2N3CC(=O)C(C2)CC3C1)C4=CNC=5C=CC=CC54 | CAS Common Chemistry |
| InChI | InChI=1/C19H20N2O3/c22-18-10-21-12-5-11(18)6-13(21)8-14(7-12)24-19(23)16-9-20-17-4-2-1-3-15(16)17/h1-4,9,11-14,20H,5-8,10H2/t11?,12-,13+,14+ | CAS Common Chemistry |
| InChI Key | InChIKey=UKTAZPQNNNJVKR-MMUVGSQPNA-N | CAS Common Chemistry |
| Name | Dolasetron | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.4 Ų | RDKit |
| LogP | 2.519000000000001 | RDKit |
| Molar Refractivity | 88.74920000000004 | RDKit |
