3-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-azatricyclo[6.3.1.04,12]dodeca-1(11),2,4(12),5,7,9-hexaene

• ChemBase ID: 201712
• Molecular Formular: C23H22N2O2
• Molecular Mass: 358.43298
• Monoisotopic Mass: 358.16812795
• SMILES: C1(=Nc2c3c1cccc3ccc2)N1[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)C1=Nc2c3c1cccc3ccc2
• InChI: InChI=1S/C23H22N2O2/c1-14-18-13-21(27-3)20(26-2)12-16(18)10-11-25(14)23-17-8-4-6-15-7-5-9-19(24-23)22(15)17/h4-9,12-14H,10-11H2,1-3H3/t14-/m0/s1
• InChIKey: KHPNMCYMDZWRSQ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),2,4(12),5,7,9-hexaene
• IUPAC Traditional name: 3-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(11),2,4(12),5,7,9-hexaene

Database IDs

• PubChem SID: 164257622
• PubChem CID: 6570042

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3600025
• LogD (pH = 7.4): 4.3641686
• Log P: 4.364222
• Molar Refractivity: 109.733 cm^3
• Polarizability: 42.005337 Å^3
• Polar Surface Area: 34.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds