(3S,4aS,10aR)-3-[(ethylsulfamoyl)amino]-1-propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol

• ChemBase ID: 166029
• Molecular Formular: C18H29N3O3S
• Molecular Mass: 367.50616
• Monoisotopic Mass: 367.1929628
• SMILES: c1cc(c2c(c1)C[C@@H]1[C@@H](C2)C[C@@H](CN1CCC)NS(=O)(=O)NCC)O
• Canonical SMILES: CCCN1C[C@H](C[C@H]2[C@H]1Cc1cccc(c1C2)O)NS(=O)(=O)NCC
• InChI: InChI=1S/C18H29N3O3S/c1-3-8-21-12-15(20-25(23,24)19-4-2)9-14-10-16-13(11-17(14)21)6-5-7-18(16)22/h5-7,14-15,17,19-20,22H,3-4,8-12H2,1-2H3/t14-,15+,17-/m1/s1
• InChIKey: XCDFVBVOIJGRJN-HLLBOEOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4aS,10aR)-3-[(ethylsulfamoyl)amino]-1-propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol
• IUPAC Traditional name: (3S,4aS,10aR)-3-[(ethylsulfamoyl)amino]-1-propyl-2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-6-ol
• Synonyms: N-Ethyl-N'-[(3R,4aR,10aS)-1,2,3,4,4a,5,10,10a-Octahydro-6-hydroxy-1-propylbenzo[g]quinolin-3-yl]sulfamide Hydrochloride; N-Desethyl Quinagolide Hydrochloride

Database IDs

• CAS Number: 1049775-69-0
• PubChem SID: 162260162
• PubChem CID: 105106

CALCULATED PROPERTIES

• Acid pKa: 10.234499
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.7781683
• LogD (pH = 7.4): 0.9938021
• Log P: 1.9158313
• Molar Refractivity: 100.0148 cm^3
• Polarizability: 39.78747 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D282080

N-Desethyl Quinagolide is a metabolite of Quinagolide (Q580500). Quinagolide Metabolite 1.