6,7-dimethoxy-1-(3-nitrophenyl)-2,3-dihydro-1H-spiro[isoquinoline-4,4'-oxane] hydrochloride

• ChemBase ID: 184696
• Molecular Formular: C21H25ClN2O5
• Molecular Mass: 420.8866
• Monoisotopic Mass: 420.14519959
• SMILES: c12c(cc(c(c2)OC)OC)C2(CNC1c1cc([N+](=O)[O-])ccc1)CCOCC2.Cl
• Canonical SMILES: COc1cc2c(cc1OC)C(NCC12CCOCC1)c1cccc(c1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C21H24N2O5.ClH/c1-26-18-11-16-17(12-19(18)27-2)21(6-8-28-9-7-21)13-22-20(16)14-4-3-5-15(10-14)23(24)25;/h3-5,10-12,20,22H,6-9,13H2,1-2H3;1H
• InChIKey: ZCVKGIHZCUFHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-(3-nitrophenyl)-2,3-dihydro-1H-spiro[isoquinoline-4,4'-oxane] hydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-1-(3-nitrophenyl)-2,3-dihydro-1H-spiro[isoquinoline-4,4'-oxane] hydrochloride

Database IDs

• PubChem SID: 164240606
• PubChem CID: 52993386

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.29489264
• LogD (pH = 7.4): 2.0221047
• Log P: 2.9008224
• Molar Refractivity: 105.5685 cm^3
• Polarizability: 40.393738 Å^3
• Polar Surface Area: 85.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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