N-(2-{5-methoxy-1-azatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,8,10,12,14-heptaen-8-yl}ethyl)butanamide

• ChemBase ID: 156038
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: CCCC(=O)NCCc1c2cc(ccc2n2c1c1ccccc1C2)OC
• Canonical SMILES: CCCC(=O)NCCc1c2c3ccccc3Cn2c2c1cc(OC)cc2
• InChI: InChI=1S/C22H24N2O2/c1-3-6-21(25)23-12-11-18-19-13-16(26-2)9-10-20(19)24-14-15-7-4-5-8-17(15)22(18)24/h4-5,7-10,13H,3,6,11-12,14H2,1-2H3,(H,23,25)
• InChIKey: RQYIUGOJQFWLAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{5-methoxy-1-azatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,10,12,14-heptaen-8-yl}ethyl)butanamide
• IUPAC Traditional name: N-(2-{5-methoxy-1-azatetracyclo[7.7.0.0^2,^7.0^1^0,^1^5]hexadeca-2,4,6,8,10,12,14-heptaen-8-yl}ethyl)butanamide
• Synonyms: N-Butanoyl 2-(9-methoxy-6H-iso-indolo[2,1-a]indol-11-yl)-ethan-amine; IIK7

Database IDs

• MDL Number: MFCD03787973
• PubChem SID: 162250176; 24278492
• PubChem CID: 4172142

CALCULATED PROPERTIES

• Acid pKa: 14.647754
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8348467
• LogD (pH = 7.4): 3.8348472
• Log P: 3.8348472
• Molar Refractivity: 103.9728 cm^3
• Polarizability: 42.3611 Å^3
• Polar Surface Area: 43.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble30 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): C22H24N2O2

DETAILS

Sigma Aldrich - I5531

Biochem/physiol Actions
Melatonin receptor agonist