N-(butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide

• ChemBase ID: 106041
• Molecular Formular: C21H21ClN2O
• Molecular Mass: 352.85724
• Monoisotopic Mass: 352.13424098
• SMILES: CCC(C)N(C)C(=O)c1nc(c2ccccc2Cl)c2ccccc2c1
• Canonical SMILES: CCC(N(C(=O)c1cc2ccccc2c(n1)c1ccccc1Cl)C)C
• InChI: InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3
• InChIKey: RAVIZVQZGXBOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-1-(2-chlorophenyl)-N-methylisoquinoline-3-carboxamide
• IUPAC Traditional name: 1-(2-chlorophenyl)-N-methyl-N-(sec-butyl)isoquinoline-3-carboxamide
• Synonyms: 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide; PK 11195; PK-11195; 1-(2-CHLOROPHENYL)-N-METHYL-N-(1-METHYLPROPYL)-3-ISOQUINOLINECARBOXAMIDE

Database IDs

• CAS Number: 85532-75-8
• MDL Number: MFCD00069334
• PubChem SID: 24278822; 162092885
• PubChem CID: 1345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.3619175
• LogD (pH = 7.4): 5.3619184
• Log P: 5.3619184
• Molar Refractivity: 102.1115 cm^3
• Polarizability: 41.879997 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: NW6987000
• German water hazard class: 3

Pharmacology Properties

• Gene Information: human ... BZRAP1(9256), TSPO(706)rat ... Gabra2(29706), Tspo(24230)

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02196050

Purity: >98%
Benzodiazepine antagonist.

Sigma Aldrich - C0424

Biochem/physiol Actions
Peripheral benzodiazepine antagonist.

REFERENCES

• Le Fur, G., et al., Life Science , 32(16) : 1849-1856 (1983).