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Molecule
Manidipine
CAS: 120092-68-4 · C35H38N4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120092-68-4
- Molecular Formula
- C35H38N4O6
- Molecular Mass
- 610.71 g/mol
Identifiers
CAS Registry Number
120092-68-4
SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChI Key
ANEBWFXPVPTEET-UHFFFAOYSA-N
InChI
InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3
Names and Synonyms
- Manidipine Common Name
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 3-[2-[4-(diphenylmethyl)-1-piperazinyl]ethyl] 5-methyl ester Synonym
- 3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-[4-(diphenylmethyl)-1-piperazinyl]ethyl methyl ester Synonym
- Manidipine Synonym
- Franidipine Synonym
- (±)-Manidipine Synonym
- Manidipine 6300 Synonym
- 2,6-Dimethyl-4-(3-nitro-phenyl)-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-[2-(4-benzhydryl-piperazin-1-yl)-ethyl] ester 5-methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 610.71 g/mol | CAS Common Chemistry |
| 610.7110000000002 g/mol | RDKit | |
| 610.711 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=C(NC(=C(C(=O)OCCN2CCN(CC2)C(C=3C=CC=CC3)C=4C=CC=CC4)C1C=5C=CC=C(C5)N(=O)=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C35H38N4O6/c1-24-30(34(40)44-3)32(28-15-10-16-29(23-28)39(42)43)31(25(2)36-24)35(41)45-22-21-37-17-19-38(20-18-37)33(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-16,23,32-33,36H,17-22H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ANEBWFXPVPTEET-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-128 °C | CAS Common Chemistry |
| Name | Manidipine | CAS Common Chemistry |
| Heavy Atom Count | 45 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 114.25 Ų | RDKit |
| 108.95 Ų | chempirical lib | |
| LogP | 4.953000000000005 | RDKit |
| 4.953 | RDKit | |
| 4.73 | chempirical lib | |
| Molar Refractivity | 170.0880999999995 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3143 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 610.2791349360001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 610.71 g/mol. Edit any field — others recompute live.
