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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
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
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
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
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
Apixaban ethyl ester
Identifiers:
SMILES:
CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 488.54 g/mol | CAS Common Chemistry |
| 488.54400000000044 g/mol | RDKit | |
| 488.20596999599996 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 93.97 Ų | RDKit |
| LogP | 3.7774000000000028 | RDKit |
| Molar Refractivity | 134.099 | RDKit |
