9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

  • Description:
  • Formula: C30H34N4O2
  • Molar mass: 482.6 g mol-1
  • InChI Key: KDGFLJKFZUIJMX-UHFFFAOYSA-N
9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile

Identifiers (22)

  • Standard 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 (Source: PubChem)
  • IUPAC Name: 9-ethyl-6,6-dimethyl-8-(4-morpholin-4-ylpiperidin-1-yl)-11-oxo-5H-benzo[b]carbazole-3-carbonitrile (Source: PubChem)
  • PubChem CID: 49806720 (Source: PubChem)
  • SMILES String: CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C (Source: PubChem)
  • Connectivity SMILES string: CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C (Source: PubChem)
  • Standard InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N (Source: PubChem)
  • CAS Registry Number: 1256580-46-7 (Source: PubChem)
  • ChEBI ID: CHEBI:90936 (Source: PubChem)
  • ChEMBL ID: CHEMBL1738797 (Source: PubChem)
  • CompTox Dashboard Compound ID: DTXCID7077331 (Source: PubChem)
  • CompTox Dashboard Substance ID: DTXSID50154840 (Source: PubChem)
  • Wikidata ID: Q21099132 (Source: PubChem)
  • WHO ATC Classification Drug Code: L01ED03 (Source: ChEMBL)
  • WHO ATC Classification Drug Name: Alectinib (Source: ChEMBL)
  • British National Formulary: Alectinib (Source: ChEMBL)
  • Connectivity SMILES string: CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O (Source: ChEMBL)
  • International Nonproprietary Name: Alectinib (Source: ChEMBL)
  • Merck Index Name: Alectinib (Source: ChEMBL)
  • Preferred Name: ALECTINIB (Source: ChEMBL)
  • Standard 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 (Source: ChEMBL)
  • Standard InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N (Source: ChEMBL)
  • US Adopted Name: Alectinib (Source: ChEMBL)

    • Sources: PubChem (12) ChEMBL (10)

    Data (31)

  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 5.2 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Mass parameters: 482.26817634 Da (Source: PubChem)
  • Molecule statistics: 36 (Source: PubChem)
  • Molecule statistics: 5 (Source: PubChem)
  • Molecule statistics: 1 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Surface parameters: 0 (Source: PubChem)
  • Stuctural analysis: 867 (Source: PubChem)
  • Stuctural analysis: 380 (Source: PubChem)
  • Mass parameters: 482.6 g/mol (Source: PubChem)
  • Mass parameters: 482.26817634 Da (Source: PubChem)
  • Molecule statistics: 3 (Source: PubChem)
  • Surface parameters: 72.4 Ų (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Molecule statistics: 0 (Source: PubChem)
  • Thermodynamic parameters: 3 (Source: ChEMBL)
  • Thermodynamic parameters: 4.77 (Source: ChEMBL)
  • Molecule statistics: 36 (Source: ChEMBL)
  • Molecule statistics: 5 (Source: ChEMBL)
  • Molecule statistics: 1 (Source: ChEMBL)
  • Mass parameters: 482.63 g/mol (Source: ChEMBL)
  • Mass parameters: 482.63 g/mol (Source: ChEMBL)
  • Molecule statistics: -0.21 (Source: ChEMBL)
  • Molecule statistics: 72.36 (Source: ChEMBL)
  • Molecule statistics: 0.58 (Source: ChEMBL)
  • Molecule statistics: 3 (Source: ChEMBL)

    • Sources: PubChem (20) ChEMBL (11)

    Information (8)

  • Chemical formula: C30H34N4O2 (Source: PubChem)
  • Chirality: 2 (Source: ChEMBL)
  • Chemical formula: C30H34N4O2 (Source: ChEMBL)
  • Molecule type: Small molecule (Source: ChEMBL)
  • Natural product: 1 (Source: ChEMBL)
  • Passes the rule of three : N (Source: ChEMBL)
  • USAN STEM Defintion: tyrosine kinase inhibitors (Source: ChEMBL)
  • USAN STEM: -tinib (Source: ChEMBL)

    • Sources: PubChem (1) ChEMBL (7)