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

• ChemBase ID: 312716
• Molecular Formular: C30H34N4O2
• Molecular Mass: 482.61656
• Monoisotopic Mass: 482.26817635
• SMILES: c1(ccc2c(c1)[nH]c1c2C(=O)c2c(C1(C)C)cc(c(c2)CC)N1CCC(CC1)N1CCOCC1)C#N
• Canonical SMILES: CCc1cc2C(=O)c3c4ccc(cc4[nH]c3C(c2cc1N1CCC(CC1)N1CCOCC1)(C)C)C#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
• InChIKey: KDGFLJKFZUIJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H,6H,11H-benzo[b]carbazole-3-carbonitrile
• IUPAC Traditional name: 9-ethyl-6,6-dimethyl-8-[4-(morpholin-4-yl)piperidin-1-yl]-11-oxo-5H-benzo[b]carbazole-3-carbonitrile
• Synonyms: CH5424802

Database IDs

• CAS Number: 1256580-46-7

CALCULATED PROPERTIES

• Acid pKa: 12.179198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4064336
• LogD (pH = 7.4): 4.7501583
• Log P: 4.887412
• Molar Refractivity: 155.1128 cm^3
• Polarizability: 55.83855 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: ALK

Product Information

• Salt Data: Free Base