Back to Search
Molecule
1-Cyclopentyl-N-[(1,2-Dihydro-4,6-Dimethyl-2-Oxo-3-Pyridinyl)Methyl]-6-[4-(4-Morpholinylmethyl)Phenyl]-1H-Indazole-4-Carboxamide
CAS: 1396772-26-1 · C32H37N5O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1396772-26-1
- Molecular Formula
- C32H37N5O3
- Molecular Mass
- 539.68 g/mol
Identifiers
CAS Registry Number
1396772-26-1
SMILES
Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(O)n1
InChI Key
ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
InChI
InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39)
Names and Synonyms
- 1-Cyclopentyl-N-[(1,2-Dihydro-4,6-Dimethyl-2-Oxo-3-Pyridinyl)Methyl]-6-[4-(4-Morpholinylmethyl)Phenyl]-1H-Indazole-4-Carboxamide Systematic Name
- 1H-Indazole-4-carboxamide, 1-cyclopentyl-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-6-[4-(4-morpholinylmethyl)phenyl]- Synonym
- 1-Cyclopentyl-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-6-[4-(4-morpholinylmethyl)phenyl]-1H-indazole-4-carboxamide Synonym
- 1-Cyclopentyl-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-6-(4-(morpholinomethyl)phenyl)-1H-indazole-4-carboxamide Synonym
- EPZ 005687 Synonym
- EPZ 5687 Synonym
- 1-Cyclopentyl-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[4-(morpholin-4-ylmethyl)phenyl]indazole-4-carboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.68 g/mol | CAS Common Chemistry |
| 539.6800000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=1C(=O)NC(=CC1C)C)C2=CC(=CC3=C2C=NN3C4CCCC4)C=5C=CC(=CC5)CN6CCOCC6 | CAS Common Chemistry |
| InChI | InChI=1S/C32H37N5O3/c1-21-15-22(2)35-32(39)28(21)18-33-31(38)27-16-25(17-30-29(27)19-34-37(30)26-5-3-4-6-26)24-9-7-23(8-10-24)20-36-11-13-40-14-12-36/h7-10,15-17,19,26H,3-6,11-14,18,20H2,1-2H3,(H,33,38)(H,35,39) | CAS Common Chemistry |
| InChI Key | InChIKey=ZOIBZSZLMJDVDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Cyclopentyl-N-[(1,2-dihydro-4,6-dimethyl-2-oxo-3-pyridinyl)methyl]-6-[4-(4-morpholinylmethyl)phenyl]-1H-indazole-4-carboxamide | CAS Common Chemistry |
| Heavy Atom Count | 40 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| 6 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 92.51 Ų | RDKit |
| 89.3 Ų | chempirical lib | |
| LogP | 5.298040000000006 | RDKit |
| 5.298 | RDKit | |
| 4.84 | chempirical lib | |
| Molar Refractivity | 155.3159999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4062 | RDKit |
| 0.41 | chempirical lib | |
| Exact Mass | 539.289640044 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 = 539.68 g/mol. Edit any field — others recompute live.
