Back to Search
Molecule
Tandospirone
CAS: 87760-53-0 · C21H29N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 87760-53-0
- Molecular Formula
- C21H29N5O2
- Molecular Mass
- 383.50 g/mol
Identifiers
CAS Registry Number
87760-53-0
SMILES
O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChI Key
CEIJFEGBUDEYSX-FZDBZEDMNA-N
InChI
InChI=1/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
Names and Synonyms
- Tandospirone Common Name
- 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aR,4S,7R,7aS)-rel- Synonym
- 4,7-Methano-1H-isoindole-1,3(2H)-dione, hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-, (3aα,4β,7β,7aα)- Synonym
- rel-(3aR,4S,7R,7aS)-Hexahydro-2-[4-[4-(2-pyrimidinyl)-1-piperazinyl]butyl]-4,7-methano-1H-isoindole-1,3(2H)-dione Synonym
- Tandospirone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 383.50 g/mol | CAS Common Chemistry |
| 383.4960000000001 g/mol | RDKit | |
| 383.496 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=O)C2C3CCC(C3)C12)CCCCN4CCN(C5=NC=CC=N5)CC4 | CAS Common Chemistry |
| InChI | InChI=1/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18- | CAS Common Chemistry |
| InChI Key | InChIKey=CEIJFEGBUDEYSX-FZDBZEDMNA-N | CAS Common Chemistry |
| Melting Point | 112-113.5 °C | CAS Common Chemistry |
| Name | Tandospirone | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.64000000000001 Ų | RDKit |
| 69.64 Ų | RDKit | |
| 67.89 Ų | chempirical lib | |
| LogP | 1.4098999999999995 | RDKit |
| 1.4099 | RDKit | |
| Molar Refractivity | 104.45000000000006 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 383.23212516800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 383.50 g/mol. Edit any field — others recompute live.
