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Molecule
Gsk 343
CAS: 1346704-33-3 · C31H39N7O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1346704-33-3
- Molecular Formula
- C31H39N7O2
- Molecular Mass
- 541.70 g/mol
Identifiers
CAS Registry Number
1346704-33-3
SMILES
CCCc1cc(C)nc(O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C
InChI Key
ULNXAWLQFZMIHX-UHFFFAOYSA-N
InChI
InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40)
Names and Synonyms
- Gsk 343 Synonym
- 1H-Indazole-4-carboxamide, N-[(1,2-dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[2-(4-methyl-1-piperazinyl)-4-pyridinyl]- Synonym
- N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[2-(4-methyl-1-piperazinyl)-4-pyridinyl]-1H-indazole-4-carboxamide Synonym
- 1-(1-Methylethyl)-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydro-3-pyridinyl)methyl]-6-[2-(4-methyl-1-piperazinyl)-4-pyridinyl]-1H-indazole-4-carboxamide Synonym
- GSK 343 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 541.70 g/mol | CAS Common Chemistry |
| 541.7000000000003 g/mol | RDKit | |
| 541.7 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=1C(=O)NC(=CC1CCC)C)C2=CC(=CC3=C2C=NN3C(C)C)C=4C=CN=C(C4)N5CCN(C)CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C31H39N7O2/c1-6-7-23-14-21(4)35-31(40)26(23)18-33-30(39)25-15-24(16-28-27(25)19-34-38(28)20(2)3)22-8-9-32-29(17-22)37-12-10-36(5)11-13-37/h8-9,14-17,19-20H,6-7,10-13,18H2,1-5H3,(H,33,39)(H,35,40) | CAS Common Chemistry |
| InChI Key | InChIKey=ULNXAWLQFZMIHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | GSK 343 | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 99.41 Ų | RDKit |
| 95.44 Ų | chempirical lib | |
| LogP | 4.722520000000005 | RDKit |
| 4.7225 | RDKit | |
| 4.32 | chempirical lib | |
| Molar Refractivity | 158.8629999999997 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4194 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 541.3165234880001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 541.70 g/mol. Edit any field — others recompute live.
