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Molecule
Ivabradine Hydrochloride
CAS: 148849-67-6 · C27H37ClN2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 148849-67-6
- Molecular Formula
- C27H37ClN2O5
- Molecular Mass
- 505.06 g/mol
Identifiers
CAS Registry Number
148849-67-6
SMILES
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2.Cl
InChI Key
HLUKNZUABFFNQS-ZMBIFBSDSA-N
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
Names and Synonyms
- Ivabradine Hydrochloride Common Name
- 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) Synonym
- 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)- Synonym
- 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 Synonym
- Bicyclo[4.2.0]octane, 2H-3-benzazepin-2-one deriv. Synonym
- Ivabradine hydrochloride Synonym
- Corlentor Synonym
- Procoralan Synonym
- Corlanor Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 505.06 g/mol | CAS Common Chemistry |
| 505.05500000000035 g/mol | RDKit | |
| 505.055 g/mol | RDKit | |
| 505.052 g/mol | chempirical lib | |
| 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 |
| 60.47 Ų | RDKit | |
| 60.01 Ų | chempirical lib | |
| LogP | 3.731800000000004 | RDKit |
| 3.7318 | RDKit | |
| Molar Refractivity | 138.88699999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 504.239099964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 505.06 g/mol. Edit any field — others recompute live.
