N-({6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}methyl)(benzyloxy)carboximidic acid

• ChemBase ID: 105662
• Molecular Formular: C25H29N3O2
• Molecular Mass: 403.51666
• Monoisotopic Mass: 403.22597718
• SMILES: CN1CC(C/N=C(\O)/OCc2ccccc2)CC2C1Cc1cn(C)c3cccc2c13
• Canonical SMILES: CN1CC(C/N=C(/OCc2ccccc2)\O)CC2C1Cc1cn(c3c1c2ccc3)C
• InChI: InChI=1S/C25H29N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,15,18,21,23H,11-14,16H2,1-2H3,(H,26,29)
• InChIKey: WZHJKEUHNJHDLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}methyl)(benzyloxy)carboximidic acid
• IUPAC Traditional name: N-({6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl}methyl)benzyloxycarboximidic acid
• Synonyms: Metergoline phenylmethyl ester; 1,6-Dimethyl-8-beta-carbobenzyloxaminomethyl-10-alpha-ergoline; (((8-beta)-1,6-Dimethylergolin-8-yl)methyl)carbamic acid phenylmethyl ester; Liserdol; METERGOLINE

Database IDs

• CAS Number: 17692-51-2
• EC Number: 241-686-3
• PubChem SID: 162092955
• PubChem CID: 4090

CALCULATED PROPERTIES

• Acid pKa: 7.9748406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8677952
• LogD (pH = 7.4): 3.5403776
• Log P: 3.8996403
• Molar Refractivity: 120.0893 cm^3
• Polarizability: 47.09418 Å^3
• Polar Surface Area: 49.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: FA1070000

DETAILS

MP Biomedicals - 02193683

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