Back to Search
Molecule
Anamorelin
CAS: 249921-19-5 · C31H42N6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 249921-19-5
- Molecular Formula
- C31H42N6O3
- Molecular Mass
- 546.72 g/mol
Identifiers
CAS Registry Number
249921-19-5
SMILES
CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)N=C(O)C(C)(C)N)C1
InChI Key
VQPFSIRUEPQQPP-MXBOTTGLSA-N
InChI
InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1
Names and Synonyms
- Anamorelin Common Name
- 3-Piperidinecarboxylic acid, 1-[(2R)-2-[(2-amino-2-methyl-1-oxopropyl)amino]-3-(1H-indol-3-yl)-1-oxopropyl]-3-(phenylmethyl)-, 1,2,2-trimethylhydrazide, (3R)- Synonym
- 3-Piperidinecarboxylic acid, 1-(2-methylalanyl-D-tryptophyl)-3-(phenylmethyl)-, trimethylhydrazide, (3R)- Synonym
- RC 1291 Synonym
- Anamorelin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 546.72 g/mol | CAS Common Chemistry |
| 546.7160000000001 g/mol | RDKit | |
| 546.716 g/mol | RDKit | |
| 547.724 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC(C(=O)N1CCCC(C(=O)N(N(C)C)C)(CC=2C=CC=CC2)C1)CC3=CNC=4C=CC=CC43)C(N)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H42N6O3/c1-30(2,32)28(39)34-26(18-23-20-33-25-15-10-9-14-24(23)25)27(38)37-17-11-16-31(21-37,29(40)36(5)35(3)4)19-22-12-7-6-8-13-22/h6-10,12-15,20,26,33H,11,16-19,21,32H2,1-5H3,(H,34,39)/t26-,31-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VQPFSIRUEPQQPP-MXBOTTGLSA-N | CAS Common Chemistry |
| Name | Anamorelin | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 118.25999999999999 Ų | RDKit |
| 118.26 Ų | RDKit | |
| 113.78 Ų | chempirical lib | |
| LogP | 3.5593000000000004 | RDKit |
| 3.5593 | RDKit | |
| Molar Refractivity | 158.97089999999977 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4516 | RDKit |
| 0.48 | chempirical lib | |
| Exact Mass | 546.3318392040001 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 = 546.72 g/mol. Edit any field — others recompute live.
