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Molecule
Dorsomorphin
CAS: 866405-64-3 · C24H25N5O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 866405-64-3
- Molecular Formula
- C24H25N5O
- Molecular Mass
- 399.50 g/mol
Identifiers
CAS Registry Number
866405-64-3
SMILES
c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
InChI Key
XHBVYDAKJHETMP-UHFFFAOYSA-N
InChI
InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2
Names and Synonyms
- Dorsomorphin Common Name
- Pyrazolo[1,5-a]pyrimidine, 6-[4-[2-(1-piperidinyl)ethoxy]phenyl]-3-(4-pyridinyl)- Synonym
- 6-[4-[2-(1-Piperidinyl)ethoxy]phenyl]-3-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine Synonym
- Dorsomorphin Synonym
- Compound C Synonym
- 6-[4-(2-Piperidine-1-ylethoxy)phenyl]-3-pyridine-4-ylpyrazolo[1,5-a]pyrimidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 399.50 g/mol | CAS Common Chemistry |
| 399.4980000000001 g/mol | RDKit | |
| 399.498 g/mol | RDKit | |
| 400.506 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CC(=CC1)C=2C=NN3C=C(C=NC23)C=4C=CC(OCCN5CCCCC5)=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C24H25N5O/c1-2-12-28(13-3-1)14-15-30-22-6-4-19(5-7-22)21-16-26-24-23(17-27-29(24)18-21)20-8-10-25-11-9-20/h4-11,16-18H,1-3,12-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XHBVYDAKJHETMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dorsomorphin | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 55.550000000000004 Ų | RDKit |
| 55.55 Ų | RDKit | |
| LogP | 4.323000000000003 | RDKit |
| 4.323 | RDKit | |
| Molar Refractivity | 117.44000000000004 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2917 | RDKit |
| Exact Mass | 399.20591042000007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 399.50 g/mol. Edit any field — others recompute live.
