6-(3,4,5-trimethoxyphenyl)-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride

• ChemBase ID: 183224
• Molecular Formular: C24H30ClNO5
• Molecular Mass: 447.9517
• Monoisotopic Mass: 447.18125075
• SMILES: c12c(cc3c(c2)OCCO3)C2(CNC1c1cc(c(c(c1)OC)OC)OC)CCCC2.Cl
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1NCC2(c3c1cc1OCCOc1c3)CCCC2.Cl
• InChI: InChI=1S/C24H29NO5.ClH/c1-26-20-10-15(11-21(27-2)23(20)28-3)22-16-12-18-19(30-9-8-29-18)13-17(16)24(14-25-22)6-4-5-7-24;/h10-13,22,25H,4-9,14H2,1-3H3;1H
• InChIKey: JGNHQKQAULDBSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4,5-trimethoxyphenyl)-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride
• IUPAC Traditional name: 6-(3,4,5-trimethoxyphenyl)-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,1'-cyclopentane] hydrochloride

Database IDs

• PubChem SID: 164239134
• PubChem CID: 45927037

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9001657
• LogD (pH = 7.4): 2.6178832
• Log P: 3.564227
• Molar Refractivity: 113.5149 cm^3
• Polarizability: 44.658207 Å^3
• Polar Surface Area: 58.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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