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

• ChemBase ID: 183972
• Molecular Formular: C24H30ClNO6
• Molecular Mass: 463.9511
• Monoisotopic Mass: 463.17616537
• SMILES: c12c(cc3c(c2)OCCO3)C2(CNC1c1cc(c(c(c1)OC)OC)OC)CCOCC2.Cl
• Canonical SMILES: COc1c(OC)cc(cc1OC)C1NCC2(c3c1cc1OCCOc1c3)CCOCC2.Cl
• InChI: InChI=1S/C24H29NO6.ClH/c1-26-20-10-15(11-21(27-2)23(20)28-3)22-16-12-18-19(31-9-8-30-18)13-17(16)24(14-25-22)4-6-29-7-5-24;/h10-13,22,25H,4-9,14H2,1-3H3;1H
• InChIKey: BRZJBYHENSZWEL-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-9,4'-oxane] hydrochloride
• IUPAC Traditional name: 6-(3,4,5-trimethoxyphenyl)-3,6,7,8-tetrahydro-2H-spiro[[1,4]dioxino[2,3-g]isoquinoline-9,4'-oxane] hydrochloride

Database IDs

• PubChem SID: 164239882
• PubChem CID: 44522379

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.34055012
• LogD (pH = 7.4): 1.3785875
• Log P: 2.3162994
• Molar Refractivity: 115.6644 cm^3
• Polarizability: 45.36345 Å^3
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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