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Molecule
Lercanidipine
CAS: 100427-26-7 · C36H41N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100427-26-7
- Molecular Formula
- C36H41N3O6
- Molecular Mass
- 611.74 g/mol
Identifiers
CAS Registry Number
100427-26-7
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1
InChI Key
ZDXUKAKRHYTAKV-UHFFFAOYSA-N
InChI
InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3
Names and Synonyms
- Lercanidipine Common Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[(3,3-diphenylpropyl)methylamino]-1,1-dimethylethyl] 5-methyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-[(3,3-diphenylpropyl)methylamino]-1,1-dimethylethyl methyl ester Synonym
- Masnidipine Synonym
- Lercanidipine Synonym
- Zanidip Synonym
- 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-[2-[(3,3-diphenyl-propyl)-methyl-amino]-1,1-dimethyl-ethyl] ester 5-methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 611.74 g/mol | CAS Common Chemistry |
| 611.7390000000003 g/mol | RDKit | |
| 611.739 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OC(C)(C)CN(C)CCC(C=2C=CC=CC2)C=3C=CC=CC3)C1C=4C=CC=C(C4)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C36H41N3O6/c1-24-31(34(40)44-6)33(28-18-13-19-29(22-28)39(42)43)32(25(2)37-24)35(41)45-36(3,4)23-38(5)21-20-30(26-14-9-7-10-15-26)27-16-11-8-12-17-27/h7-19,22,30,33,37H,20-21,23H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZDXUKAKRHYTAKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Lercanidipine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.00999999999999 Ų | RDKit |
| 111.01 Ų | RDKit | |
| 105.94 Ų | chempirical lib | |
| LogP | 6.478400000000008 | RDKit |
| 6.4784 | RDKit | |
| Molar Refractivity | 173.40109999999945 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 611.2995360320001 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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40
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 = 611.74 g/mol. Edit any field — others recompute live.
