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Molecule
Alectinib
CAS: 1256580-46-7 · C30H34N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1256580-46-7
- Molecular Formula
- C30H34N4O2
- Molecular Mass
- 482.63 g/mol
Identifiers
CAS Registry Number
1256580-46-7
SMILES
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChI Key
KDGFLJKFZUIJMX-UHFFFAOYSA-N
InChI
InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3
Names and Synonyms
- Alectinib Common Name
- 5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo- Synonym
- 9-Ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile Synonym
- AF 802 Synonym
- CH 5424802 Synonym
- Alectinib Synonym
- CH 542480210 Synonym
- RG 7853 Synonym
- RG7853 Synonym
- RG-7853 Synonym
- Alecensa free base Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 482.63 g/mol | CAS Common Chemistry |
| 482.62800000000027 g/mol | RDKit | |
| 482.628 g/mol | RDKit | |
| 483.636 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CC2=C(C1)NC3=C2C(=O)C=4C=C(C(=CC4C3(C)C)N5CCC(N6CCOCC6)CC5)CC | CAS Common Chemistry |
| InChI | InChI=1S/C30H34N4O2/c1-4-20-16-23-24(17-26(20)34-9-7-21(8-10-34)33-11-13-36-14-12-33)30(2,3)29-27(28(23)35)22-6-5-19(18-31)15-25(22)32-29/h5-6,15-17,21,32H,4,7-14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDGFLJKFZUIJMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Alectinib | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 72.36 Ų | RDKit |
| LogP | 4.773280000000004 | RDKit |
| 4.7733 | RDKit | |
| Molar Refractivity | 142.0211999999999 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.5 | chempirical lib | |
| Exact Mass | 482.268176328 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
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MW = 482.63 g/mol. Edit any field — others recompute live.
