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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
Identifiers
CAS Registry Number
115956-12-2
SMILES
O=C(O[C@H]1C[C@H]2CC3C[C@@H](C1)N2CC3=O)c1c[nH]c2ccccc12
InChI Key
UKTAZPQNNNJVKR-MMUVGSQPNA-N
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+
Names and Synonyms
- Dolasetron Common Name
- 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, stereoisomer Synonym
- 1H-Indole-3-carboxylic acid, octahydro-3-oxo-2,6-methano-2H-quinolizin-8-yl ester, (2α,6α,8α,9aβ)- Synonym
- 2,6-Methano-2H-quinolizine, 1H-indole-3-carboxylic acid deriv. Synonym
- Dolasetron Synonym
- MDL 73147 Synonym
- Anemet Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 324.38 g/mol | CAS Common Chemistry |
| 324.38000000000005 g/mol | RDKit | |
| 325.388 g/mol | chempirical lib | |
| 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 |
| 58.38 Ų | chempirical lib | |
| LogP | 2.519000000000001 | RDKit |
| 2.519 | RDKit | |
| Molar Refractivity | 88.74920000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4737 | RDKit |
| Exact Mass | 324.1473925 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 |
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200 ppm
180
160
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40
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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.
