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Molecule
5H-Benzo[B]Carbazole-3-Carbonitrile, 9-Ethyl-6,11-Dihydro-6,6-Dimethyl-8-[4-(4-Morpholinyl)-1-Piperidinyl]-11-Oxo-, Hydrochloride (1:1)
CAS: 1256589-74-8 · C30H35ClN4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1256589-74-8
- Molecular Formula
- C30H35ClN4O2
- Molecular Mass
- 519.09 g/mol
Identifiers
CAS Registry Number
1256589-74-8
SMILES
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O.Cl
InChI Key
GYABBVHSRIHYJR-UHFFFAOYSA-N
InChI
InChI=1S/C30H34N4O2.ClH/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;1H
Names and Synonyms
- 5H-Benzo[B]Carbazole-3-Carbonitrile, 9-Ethyl-6,11-Dihydro-6,6-Dimethyl-8-[4-(4-Morpholinyl)-1-Piperidinyl]-11-Oxo-, Hydrochloride (1:1) Systematic Name
- 5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-, hydrochloride (1:1) Synonym
- Alectinib hydrochloride Synonym
- Alecensa Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 519.09 g/mol | CAS Common Chemistry |
| 519.0890000000003 g/mol | RDKit | |
| 519.089 g/mol | RDKit | |
| 520.094 g/mol | chempirical lib | |
| Canonical SMILES | Cl.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.ClH/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;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GYABBVHSRIHYJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5H-Benzo[b]carbazole-3-carbonitrile, 9-ethyl-6,11-dihydro-6,6-dimethyl-8-[4-(4-morpholinyl)-1-piperidinyl]-11-oxo-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 37 | 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 | 5.195080000000006 | RDKit |
| 5.1951 | RDKit | |
| Molar Refractivity | 149.26919999999984 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4667 | RDKit |
| 0.5 | chempirical lib | |
| Exact Mass | 518.24485404 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 = 519.09 g/mol. Edit any field — others recompute live.
