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Molecule
Sb 590885
CAS: 405554-55-4 · C27H27N5O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 405554-55-4
- Molecular Formula
- C27H27N5O2
- Molecular Mass
- 453.55 g/mol
Identifiers
CAS Registry Number
405554-55-4
SMILES
CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)[nH]2)cc1
InChI Key
MLSAQOINCGAULQ-UHFFFAOYSA-N
InChI
InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30)
Names and Synonyms
- Sb 590885 Common Name
- 1H-Inden-1-one, 5-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-, oxime Synonym
- 5-[2-[4-[2-(Dimethylamino)ethoxy]phenyl]-5-(4-pyridinyl)-1H-imidazol-4-yl]-2,3-dihydro-1H-inden-1-one oxime Synonym
- SB 590885 Synonym
- SB 590885AAE Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 453.55 g/mol | CAS Common Chemistry |
| 453.54600000000016 g/mol | RDKit | |
| 453.546 g/mol | RDKit | |
| Canonical SMILES | ON=C1C=2C=CC(=CC2CC1)C=3NC(=NC3C=4C=CN=CC4)C=5C=CC(OCCN(C)C)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H27N5O2/c1-32(2)15-16-34-22-7-3-19(4-8-22)27-29-25(18-11-13-28-14-12-18)26(30-27)21-5-9-23-20(17-21)6-10-24(23)31-33/h3-5,7-9,11-14,17,33H,6,10,15-16H2,1-2H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=MLSAQOINCGAULQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | SB 590885 | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 86.63 Ų | RDKit |
| 81.58 Ų | chempirical lib | |
| LogP | 4.870600000000003 | RDKit |
| 4.8706 | RDKit | |
| Molar Refractivity | 133.38419999999996 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 453.21647510400004 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 = 453.55 g/mol. Edit any field — others recompute live.
