Back to Search
Molecule
Ivabradine
CAS: 155974-00-8 · C27H36N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 155974-00-8
- Molecular Formula
- C27H36N2O5
- Molecular Mass
- 468.59 g/mol
Identifiers
CAS Registry Number
155974-00-8
SMILES
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2
InChI Key
ACRHBAYQBXXRTO-OAQYLSRUSA-N
InChI
InChI=1S/C27H36N2O5/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/t21-/m1/s1
Names and Synonyms
- Ivabradine Synonym
- Bicyclo[4.2.0]octane, 2H-3-benzazepin-2-one deriv. 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- 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-, (S)- Synonym
- 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-2H-3-benzazepin-2-one Synonym
- S 16257 Synonym
- S 16257-2 Synonym
- Ivabradine Synonym
- Coraxan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.59 g/mol | CAS Common Chemistry |
| 468.59400000000034 g/mol | RDKit | |
| 468.594 g/mol | RDKit | |
| Canonical SMILES | 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/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/t21-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ACRHBAYQBXXRTO-OAQYLSRUSA-N | CAS Common Chemistry |
| Name | Ivabradine | CAS Common Chemistry |
| Heavy Atom Count | 34 | 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 | 3.3100000000000023 | RDKit |
| 3.31 | RDKit | |
| Molar Refractivity | 131.639 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5185 | RDKit |
| 0.52 | chempirical lib | |
| Exact Mass | 468.26242225199996 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 = 468.59 g/mol. Edit any field — others recompute live.
