10-propyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4-diol

• ChemBase ID: 103987
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c31
• Canonical SMILES: CCCN1CCc2c3C1Cc1ccc(c(c1c3ccc2)O)O
• InChI: InChI=1S/C19H21NO2/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14/h3-7,15,21-22H,2,8-11H2,1H3
• InChIKey: BTGAJCKRXPNBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-propyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,13,15-hexaene-3,4-diol; 10-propyl-10-azatetracyclo[7.7.1.0^{2,7}.0^{13,17}]heptadeca-1(17),2,4,6,13,15-hexaene-3,4-diol
• IUPAC Traditional name: propylnorapomorphine
• Synonyms: Propylnorapomorphine; R(-)-10,11-Dihydroxy-N-n-propylnoraporphine hydrochloride; R(-)-PROPYLNORAPOMORPHINE

Database IDs

• CAS Number: 57559-68-9; 18426-20-5
• PubChem SID: 162090898
• PubChem CID: 30137; 5311191
• Chemspider ID: 4470712
• Wikipedia Title: Propylnorapomorphine

CALCULATED PROPERTIES

• Acid pKa: 6.5943804
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6291643
• LogD (pH = 7.4): 2.6645029
• Log P: 2.7073398
• Molar Refractivity: 89.2607 cm^3
• Polarizability: 35.331387 Å^3
• Polar Surface Area: 43.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled

DETAILS

MP Biomedicals - 02153773

Hydrochloride
D2 Dopamine receptor agonist