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Molecule
N-[(1,2-Dihydro-4,6-Dimethyl-2-Oxo-3-Pyridinyl)Methyl]-3-Methyl-1-[(1S)-1-Methylpropyl]-6-[6-(1-Piperazinyl)-3-Pyridinyl]-1H-Indole-4-Carboxamide
CAS: 1346574-57-9 · C31H38N6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1346574-57-9
- Molecular Formula
- C31H38N6O2
- Molecular Mass
- 526.69 g/mol
Identifiers
CAS Registry Number
1346574-57-9
SMILES
CC[C@H](C)n1cc(C)c2c(C(O)=NCc3c(C)cc(C)nc3O)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChI Key
FKSFKBQGSFSOSM-QFIPXVFZSA-N
InChI
InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1
Names and Synonyms
- N-[(1,2-Dihydro-4,6-Dimethyl-2-Oxo-3-Pyridinyl)Methyl]-3-Methyl-1-[(1S)-1-Methylpropyl]-6-[6-(1-Piperazinyl)-3-Pyridinyl]-1H-Indole-4-Carboxamide Synonym
- 1H-Indole-4-carboxamide, N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-[(1S)-1-methylpropyl]-6-[6-(1-piperazinyl)-3-pyridinyl]- Synonym
- N-[(1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-[(1S)-1-methylpropyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-carboxamide Synonym
- N-[(4,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)methyl]-3-methyl-1-((1S)-1-methylpropyl)-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-carboxamide Synonym
- GSK 126 Synonym
- GSK 2816126A Synonym
- GSK 2816126 Synonym
- ASK 19 Synonym
- 1-[(2S)-Butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-ylpyridin-3-yl)indole-4-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 526.69 g/mol | CAS Common Chemistry |
| 526.6850000000003 g/mol | RDKit | |
| 526.685 g/mol | RDKit | |
| 527.693 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NCC=1C(=O)NC(=CC1C)C)C2=CC(=CC3=C2C(=CN3C(C)CC)C)C=4C=NC(=CC4)N5CCNCC5 | CAS Common Chemistry |
| InChI | InChI=1S/C31H38N6O2/c1-6-22(5)37-18-20(3)29-25(30(38)34-17-26-19(2)13-21(4)35-31(26)39)14-24(15-27(29)37)23-7-8-28(33-16-23)36-11-9-32-10-12-36/h7-8,13-16,18,22,32H,6,9-12,17H2,1-5H3,(H,34,38)(H,35,39)/t22-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FKSFKBQGSFSOSM-QFIPXVFZSA-N | CAS Common Chemistry |
| Name | N-[(1,2-Dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-3-methyl-1-[(1S)-1-methylpropyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indole-4-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 39 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 98.8 Ų | RDKit |
| 104.58 Ų | chempirical lib | |
| LogP | 5.614560000000005 | RDKit |
| 5.6146 | RDKit | |
| Molar Refractivity | 158.23629999999974 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3871 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 526.305624456 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 526.69 g/mol. Edit any field — others recompute live.
