N-[(3S,4aS,10aR)-6-hydroxy-1-(2H7)propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-3-yl]aminosulfonamide hydrochloride

• ChemBase ID: 167216
• Molecular Formular: C16H26ClN3O3S
• Molecular Mass: 375.91394
• Monoisotopic Mass: 375.13834039
• SMILES: c1cc(c2c(c1)C[C@@H]1[C@@H](C2)C[C@@H](CN1CCC)NS(=O)(=O)N)O.Cl
• Canonical SMILES: CCCN1C[C@H](C[C@H]2[C@H]1Cc1cccc(c1C2)O)NS(=O)(=O)N.Cl
• InChI: InChI=1S/C16H25N3O3S.ClH/c1-2-6-19-10-13(18-23(17,21)22)7-12-8-14-11(9-15(12)19)4-3-5-16(14)20;/h3-5,12-13,15,18,20H,2,6-10H2,1H3,(H2,17,21,22);1H/t12-,13+,15-;/m1./s1
• InChIKey: FQJNVRGZKTUFQL-ZCGPAKHCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4aS,10aR)-6-hydroxy-1-(^2H₇)propyl-1H,2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-3-yl]aminosulfonamide hydrochloride
• IUPAC Traditional name: N-[(3S,4aS,10aR)-6-hydroxy-1-(^2H₇)propyl-2H,3H,4H,4aH,5H,10H,10aH-benzo[g]quinolin-3-yl]aminosulfonamide hydrochloride
• Synonyms: N'-[(3R,4aR,10aS)-1,2,3,4,4a,5,10,10a-Octahydro-6-hydroxy-1-(propyl-d7)benzo[g]quinolin-3-yl]sulfamide Hydrochloride; Didesethyl Quinagolide-d7 Hydrochloride

Database IDs

• PubChem SID: 162261349
• PubChem CID: 71316014

CALCULATED PROPERTIES

• Acid pKa: 10.232662
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.3942524
• LogD (pH = 7.4): 0.37575784
• Log P: 1.3353473
• Molar Refractivity: 90.3695 cm^3
• Polarizability: 36.11147 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D440817

Labelled Di-desethyl Quinagolide (D440815). Di-desethyl Quinagolide is a metabolite of Quinagolide (Q580500). Labelled Quinagolide Metabolite 2.