N-(2-{15-methoxy-11-azatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2,4,6,12,14,16-heptaen-18-yl}ethyl)butanamide

• ChemBase ID: 156039
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: CCCC(=O)NCCc1c2cc(ccc2n2c1c1ccccc1CCC2)OC
• Canonical SMILES: CCCC(=O)NCCc1c2c3ccccc3CCCn2c2c1cc(OC)cc2
• InChI: InChI=1S/C24H28N2O2/c1-3-7-23(27)25-14-13-20-21-16-18(28-2)11-12-22(21)26-15-6-9-17-8-4-5-10-19(17)24(20)26/h4-5,8,10-12,16H,3,6-7,9,13-15H2,1-2H3,(H,25,27)
• InChIKey: SPIFQXPRSJKRAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{15-methoxy-11-azatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(18),2,4,6,12,14,16-heptaen-18-yl}ethyl)butanamide
• IUPAC Traditional name: N-(2-{15-methoxy-11-azatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-1(18),2,4,6,12,14,16-heptaen-18-yl}ethyl)butanamide
• Synonyms: N-Butanoyl 2-(5,6,7-trihydro-11-methoxybenzo[c]cyclohept-[2,1-a]-indol-13-yl)ethanamine; K 185

Database IDs

• MDL Number: MFCD03790885
• PubChem SID: 162250177; 24278505
• PubChem CID: 5311198

CALCULATED PROPERTIES

• Acid pKa: 16.046991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.5680766
• LogD (pH = 7.4): 4.568077
• Log P: 4.568077
• Molar Refractivity: 113.3288 cm^3
• Polarizability: 45.97389 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble20 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... MTNR1A(4543), MTNR1B(4544)

Product Information

• Empirical Formula (Hill Notation): C24H28N2O2

DETAILS

Sigma Aldrich - K1888

Biochem/physiol Actions
Melatonin receptor antagonist.