Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate

C27H28N4O5CAS 503614-91-3488.54 g/mol

Open in Covalent MOL file
OONNONNOO
AmideEsterEtherLactam

Properties

Molecular formula
C27H28N4O5
Molar mass
488.54 g/mol
Exact mass
488.2060 Da
logP
3.78Crippen estimate
Polar surface area
94.0 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
6

Hazards

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P501

Identifiers

CAS number
503614-91-3
SMILES
CCOC(=O)c1nn(-c2ccc(OC)cc2)c2c1CCN(c1ccc(N3CCCCC3=O)cc1)C2=O
InChIKey
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
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.41 (m, J = 7.7 Hz, 2H), 7.41 (m, J = 7.7 Hz, 2H), 7.32 (d, J = 7.7 Hz, 2H), 6.93 (d, J = 7.7 Hz, 2H), 4.37 (q, J = 7.0 Hz, 2H), 4.04 (t, J = 7.0 Hz, 2H), 3.80 (s, 3H), 3.67 (t, J = 7.0 Hz, 2H), 3.14 (t, J = 7.0 Hz, 2H), 2.34 (t, J = 7.0 Hz, 2H), 1.80 (m, J = 7.0 Hz, 2H), 1.80 (m, J = 7.0 Hz, 2H), 1.38 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 172.4, 167.1, 164.8, 157.0, 139.9, 133.7, 133.7, 133.6, 133.0, 121.5, 120.7, 120.5, 120.5, 115.1, 60.7, 56.0, 49.2, 45.6, 30.5, 23.8, 21.3, 21.0, 13.6.
[M + H]+
[M + H]+ Calcd for C27H29N4O5 489.2132
[M + Na]+
[M + Na]+ Calcd for C27H28N4NaO5 511.1952
[M − H]−
[M − H]− Calcd for C27H27N4O5 487.1987
Elemental analysis
Anal. Calcd for C27H28N4O5: C, 66.38; H, 5.78; N, 11.47.

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Names and synonyms

4 names
  • 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
  • Apixaban ethyl ester

Work with Ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 6-(4-aminophenyl)-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo(3,4-c)pyridine-3-carboxylate503615-07-477 % similar Apixaban503612-47-376 % similar 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 acid503614-92-476 % similar Ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate536759-91-872 % similar Ethyl 4-methoxybenzoate94-30-436 % similar Aniracetam72432-10-135 % similar Ethyl 4'-methoxy[1,1'-biphenyl]-4-carboxylate732-80-934 % similar 1-(4-Iodophenyl)piperidin-2-one385425-15-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

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