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Molecule
L-Valine (2R,3R,11Br)-1,3,4,6,7,11B-Hexahydro-9,10-Dimethoxy-3-(2-Methylpropyl)-2H-Benzo[A]Quinolizin-2-Yl Ester
CAS: 1025504-45-3 · C24H38N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1025504-45-3
- Molecular Formula
- C24H38N2O4
- Molecular Mass
- 418.58 g/mol
Identifiers
CAS Registry Number
1025504-45-3
SMILES
COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2
InChI Key
GEJDGVNQKABXKG-CFKGEZKQSA-N
InChI
InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1
Names and Synonyms
- L-Valine (2R,3R,11Br)-1,3,4,6,7,11B-Hexahydro-9,10-Dimethoxy-3-(2-Methylpropyl)-2H-Benzo[A]Quinolizin-2-Yl Ester Systematic Name
- L-Valine, (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester Synonym
- L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester Synonym
- Valbenazine Synonym
- NBI 98854 Synonym
- Ingrezza Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 418.58 g/mol | CAS Common Chemistry |
| 418.57800000000026 g/mol | RDKit | |
| 418.578 g/mol | RDKit | |
| Canonical SMILES | O=C(OC1CC2C3=CC(OC)=C(OC)C=C3CCN2CC1CC(C)C)C(N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C24H38N2O4/c1-14(2)9-17-13-26-8-7-16-10-21(28-5)22(29-6)11-18(16)19(26)12-20(17)30-24(27)23(25)15(3)4/h10-11,14-15,17,19-20,23H,7-9,12-13,25H2,1-6H3/t17-,19-,20-,23+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=GEJDGVNQKABXKG-CFKGEZKQSA-N | CAS Common Chemistry |
| Name | L-Valine (2R,3R,11bR)-1,3,4,6,7,11b-hexahydro-9,10-dimethoxy-3-(2-methylpropyl)-2H-benzo[a]quinolizin-2-yl ester | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.02 Ų | RDKit |
| 73.79 Ų | chempirical lib | |
| LogP | 3.5641000000000025 | RDKit |
| 3.5641 | RDKit | |
| Molar Refractivity | 117.81940000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7083 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 418.283157696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 418.58 g/mol. Edit any field — others recompute live.
