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Molecule
(4S)-4-(4-Cyano-2-Methoxyphenyl)-5-Ethoxy-1,4-Dihydro-2,8-Dimethyl-1,6-Naphthyridine-3-Carboxamide
CAS: 1050477-31-0 · C21H22N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1050477-31-0
- Molecular Formula
- C21H22N4O3
- Molecular Mass
- 378.43 g/mol
Identifiers
CAS Registry Number
1050477-31-0
SMILES
CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(=N)O)=C(C)N2
InChI Key
BTBHLEZXCOBLCY-QGZVFWFLSA-N
InChI
InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1
Names and Synonyms
- (4S)-4-(4-Cyano-2-Methoxyphenyl)-5-Ethoxy-1,4-Dihydro-2,8-Dimethyl-1,6-Naphthyridine-3-Carboxamide Synonym
- 1,6-Naphthyridine-3-carboxamide, 4-(4-cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-, (4S)- Synonym
- (4S)-4-(4-Cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-1,6-naphthyridine-3-carboxamide Synonym
- BAY 94-8862 Synonym
- Finerenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.43 g/mol | CAS Common Chemistry |
| 378.43200000000013 g/mol | RDKit | |
| 378.432 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C(OC)=C1)C2C=3C(=NC=C(C3NC(=C2C(=O)N)C)C)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N4O3/c1-5-28-21-18-17(14-7-6-13(9-22)8-15(14)27-4)16(20(23)26)12(3)25-19(18)11(2)10-24-21/h6-8,10,17,25H,5H2,1-4H3,(H2,23,26)/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BTBHLEZXCOBLCY-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | (4S)-4-(4-Cyano-2-methoxyphenyl)-5-ethoxy-1,4-dihydro-2,8-dimethyl-1,6-naphthyridine-3-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 111.25000000000001 Ų | RDKit |
| 111.25 Ų | RDKit | |
| LogP | 4.035670000000001 | RDKit |
| 4.0357 | RDKit | |
| Molar Refractivity | 106.37320000000007 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 378.169190564 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 = 378.43 g/mol. Edit any field — others recompute live.
