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Ivabradine Hydrochloride
CAS: 148849-67-6 | C27H37ClN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
148849-67-6
Molecular Formula:
C27H37ClN2O5
Molecular Mass:
505.06 g/mol
Names and Synonyms:
Ivabradine Hydrochloride
2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-, hydrochloride (1:1)
2H-3-Benzazepin-2-one, 3-[3-[[(3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-, monohydrochloride, (S)-
2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3,4,5-tetrahydro-7,8-dimethoxy-, monohydrochloride
Bicyclo[4.2.0]octane, 2H-3-benzazepin-2-one deriv.
Ivabradine hydrochloride
Corlentor
Procoralan
Corlanor
Identifiers:
SMILES:
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl
InChI:
InChI=1S/C27H36N2O5.ClH/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30;/h12-14,16,21H,6-11,15,17H2,1-5H3;1H/t21-;/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 |
|---|
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 | 505.06 g/mol | CAS Common Chemistry |
| 505.05500000000035 g/mol | RDKit | |
| 504.239099964 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1N(CCC2=CC(OC)=C(OC)C=C2C1)CCCN(C)CC3C4=CC(OC)=C(OC)C=C4C3 | CAS Common Chemistry |
| InChI | InChI=1S/C27H36N2O5.ClH/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30;/h12-14,16,21H,6-11,15,17H2,1-5H3;1H/t21-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HLUKNZUABFFNQS-ZMBIFBSDSA-N | CAS Common Chemistry |
| Name | Ivabradine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.47000000000001 Ų | RDKit |
| LogP | 3.731800000000004 | RDKit |
| Molar Refractivity | 138.88699999999994 | RDKit |
