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Capromorelin
CAS: 193273-66-4 | C28H35N5O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
193273-66-4
Molecular Formula:
C28H35N5O4
Molecular Mass:
505.62 g/mol
Names and Synonyms:
Capromorelin
2-Amino-N-[(1R)-2-[(3aR)-2,3,3a,4,6,7-hexahydro-2-methyl-3-oxo-3a-(phenylmethyl)-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methylpropanamide
Propanamide, 2-amino-N-[(1R)-2-[(3aR)-2,3,3a,4,6,7-hexahydro-2-methyl-3-oxo-3a-(phenylmethyl)-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methyl-
Propanamide, 2-amino-N-[2-[2,3,3a,4,6,7-hexahydro-2-methyl-3-oxo-3a-(phenylmethyl)-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-[(phenylmethoxy)methyl]ethyl]-2-methyl-, [R-(R*,R*)]-
Capromorelin
CP 424391
Identifiers:
SMILES:
CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)N=C(O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O
InChI:
InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1
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 |
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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 | 505.62 g/mol | CAS Common Chemistry |
| 505.6190000000003 g/mol | RDKit | |
| 505.2689046 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C(=O)N1CCC2=NN(C(=O)C2(CC=3C=CC=CC3)C1)C)COCC=4C=CC=CC4)C(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)/t22-,28-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KVLLHLWBPNCVNR-SKCUWOTOSA-N | CAS Common Chemistry |
| Name | Capromorelin | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 120.82 Ų | RDKit |
| LogP | 2.5549999999999997 | RDKit |
| Molar Refractivity | 142.19719999999992 | RDKit |
