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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
Names and Synonyms:
Dorsomorphin
Pyrazolo[1,5-a]pyrimidine, 6-[4-[2-(1-piperidinyl)ethoxy]phenyl]-3-(4-pyridinyl)-
6-[4-[2-(1-Piperidinyl)ethoxy]phenyl]-3-(4-pyridinyl)pyrazolo[1,5-a]pyrimidine
Dorsomorphin
Compound C
6-[4-(2-Piperidine-1-ylethoxy)phenyl]-3-pyridine-4-ylpyrazolo[1,5-a]pyrimidine
Identifiers:
SMILES:
c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1
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
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 | 399.50 g/mol | CAS Common Chemistry |
| 399.4980000000001 g/mol | RDKit | |
| 399.20591042000007 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 55.550000000000004 Ų | RDKit |
| LogP | 4.323000000000003 | RDKit |
| Molar Refractivity | 117.44000000000004 | RDKit |
