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Molecule
Alogliptin
CAS: 850649-61-5 · C18H21N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 850649-61-5
- Molecular Formula
- C18H21N5O2
- Molecular Mass
- 339.40 g/mol
Identifiers
CAS Registry Number
850649-61-5
SMILES
Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O
InChI Key
ZSBOMTDTBDDKMP-OAHLLOKOSA-N
InChI
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
Names and Synonyms
- Alogliptin Common Name
- Benzonitrile, 2-[[6-[(3R)-3-amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]- Synonym
- 2-[[6-[(3R)-3-Amino-1-piperidinyl]-3,4-dihydro-3-methyl-2,4-dioxo-1(2H)-pyrimidinyl]methyl]benzonitrile Synonym
- Alogliptin Synonym
- (R)-2-[6-[3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-ylmethyl]benzonitrile Synonym
- 2-[[6-[(3R)-3-Aminopiperidin-1-yl]-3-methyl-2,4-dioxopyrimidin-1-yl]methyl]benzonitrile Synonym
- Vipidia Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.40 g/mol | CAS Common Chemistry |
| 339.39900000000006 g/mol | RDKit | |
| 339.399 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C3)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZSBOMTDTBDDKMP-OAHLLOKOSA-N | CAS Common Chemistry |
| Name | Alogliptin | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 5 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 97.05000000000001 Ų | RDKit |
| 97.05 Ų | RDKit | |
| 99.17 Ų | chempirical lib | |
| LogP | 0.3944800000000006 | RDKit |
| 0.3945 | RDKit | |
| Molar Refractivity | 95.62440000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3889 | RDKit |
| 0.39 | chempirical lib | |
| Exact Mass | 339.16952491200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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 = 339.40 g/mol. Edit any field — others recompute live.
