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Molecule
Ethyl 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxopiperidin-1-Yl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3,4-C]Pyridine-3-Carboxylate
CAS: 503614-91-3 · C27H28N4O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 503614-91-3
- Molecular Formula
- C27H28N4O5
- Molecular Mass
- 488.54 g/mol
Identifiers
CAS Registry Number
503614-91-3
SMILES
CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O
InChI Key
PULNLYVCJSOXKS-UHFFFAOYSA-N
InChI
InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3
Names and Synonyms
- Ethyl 1-(4-Methoxyphenyl)-7-Oxo-6-(4-(2-Oxopiperidin-1-Yl)Phenyl)-4,5,6,7-Tetrahydro-1H-Pyrazolo[3,4-C]Pyridine-3-Carboxylate Synonym
- 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]-, ethyl ester Synonym
- 1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic acid ethyl ester Synonym
- Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate Synonym
- Apixaban ethyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.54 g/mol | CAS Common Chemistry |
| 488.54400000000044 g/mol | RDKit | |
| 488.544 g/mol | RDKit | |
| 489.552 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OCC)C1=NN(C2=CC=C(OC)C=C2)C=3C(=O)N(C4=CC=C(C=C4)N5C(=O)CCCC5)CCC13 | CAS Common Chemistry |
| InChI | InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PULNLYVCJSOXKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxopiperidin-1-yl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.97 Ų | RDKit |
| 100.05 Ų | chempirical lib | |
| LogP | 3.7774000000000028 | RDKit |
| 3.7774 | RDKit | |
| Molar Refractivity | 134.099 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 488.20596999599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 488.54 g/mol. Edit any field — others recompute live.
