Back to Search
Molecule
N-[(1,2-Dihydro-6-Methyl-2-Oxo-4-Propyl-3-Pyridinyl)Methyl]-1-(1-Methylethyl)-6-[6-[4-(1-Methylethyl)-1-Piperazinyl]-3-Pyridinyl]-1H-Indazole-4-Carboxamide
CAS: 1431612-23-5 · C33H43N7O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1431612-23-5
- Molecular Formula
- C33H43N7O2
- Molecular Mass
- 569.75 g/mol
Identifiers
CAS Registry Number
1431612-23-5
SMILES
CCCc1cc(C)nc(O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChI Key
DPJNKUOXBZSZAI-UHFFFAOYSA-N
InChI
InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42)
Names and Synonyms
- N-[(1,2-Dihydro-6-Methyl-2-Oxo-4-Propyl-3-Pyridinyl)Methyl]-1-(1-Methylethyl)-6-[6-[4-(1-Methylethyl)-1-Piperazinyl]-3-Pyridinyl]-1H-Indazole-4-Carboxamide Systematic Name
- 1H-Indazole-4-carboxamide, N-[(1,2-dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-[4-(1-methylethyl)-1-piperazinyl]-3-pyridinyl]- Synonym
- N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-[4-(1-methylethyl)-1-piperazinyl]-3-pyridinyl]-1H-indazole-4-carboxamide Synonym
- UNC 1999 Synonym
- 6-Cyano-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-1-(pentan-3-yl)-1H-indole-4-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 569.75 g/mol | CAS Common Chemistry |
| 569.7540000000002 g/mol | RDKit | |
| 569.754 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=1C(=O)NC(=CC1CCC)C)C2=CC(=CC3=C2C=NN3C(C)C)C=4C=NC(=CC4)N5CCN(CC5)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C33H43N7O2/c1-7-8-24-15-23(6)37-33(42)28(24)19-35-32(41)27-16-26(17-30-29(27)20-36-40(30)22(4)5)25-9-10-31(34-18-25)39-13-11-38(12-14-39)21(2)3/h9-10,15-18,20-22H,7-8,11-14,19H2,1-6H3,(H,35,41)(H,37,42) | CAS Common Chemistry |
| InChI Key | InChIKey=DPJNKUOXBZSZAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-[4-(1-methylethyl)-1-piperazinyl]-3-pyridinyl]-1H-indazole-4-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| 7 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 99.41 Ų | RDKit |
| 95.44 Ų | chempirical lib | |
| LogP | 5.501120000000006 | RDKit |
| 5.5011 | RDKit | |
| 5.1 | chempirical lib | |
| Molar Refractivity | 168.07499999999956 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 569.347823616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 569.75 g/mol. Edit any field — others recompute live.
