6,7-dimethoxy-3,3-dimethyl-1-[2-(pyrrolidin-1-yl)ethyl]-3,4-dihydroisoquinoline dihydrochloride

• ChemBase ID: 200573
• Molecular Formular: C19H30Cl2N2O2
• Molecular Mass: 389.3597
• Monoisotopic Mass: 388.16843357
• SMILES: N1=C(c2c(cc(c(c2)OC)OC)CC1(C)C)CCN1CCCC1.Cl.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CC(N=C2CCN1CCCC1)(C)C.Cl.Cl
• InChI: InChI=1S/C19H28N2O2.2ClH/c1-19(2)13-14-11-17(22-3)18(23-4)12-15(14)16(20-19)7-10-21-8-5-6-9-21;;/h11-12H,5-10,13H2,1-4H3;2*1H
• InChIKey: TVIKPUIALWUMDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3,3-dimethyl-1-[2-(pyrrolidin-1-yl)ethyl]-3,4-dihydroisoquinoline dihydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-3,3-dimethyl-1-[2-(pyrrolidin-1-yl)ethyl]-4H-isoquinoline dihydrochloride

Database IDs

• PubChem SID: 164256483
• PubChem CID: 43834475

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.611463
• LogD (pH = 7.4): 0.98436624
• Log P: 2.7232373
• Molar Refractivity: 94.377 cm^3
• Polarizability: 36.329895 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds