(1S)-6,7-dimethoxy-2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 187290
• Molecular Formular: C31H35N3O3
• Molecular Mass: 497.6279
• Monoisotopic Mass: 497.267842
• SMILES: c12[nH]c3c(c1CCNC2c1cc(CN2[C@H](c4c(cc(c(c4)OC)OC)CC2)C)c(cc1)OC)cccc3
• Canonical SMILES: COc1ccc(cc1CN1CCc2c([C@@H]1C)cc(c(c2)OC)OC)C1NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C31H35N3O3/c1-19-25-17-29(37-4)28(36-3)16-20(25)12-14-34(19)18-22-15-21(9-10-27(22)35-2)30-31-24(11-13-32-30)23-7-5-6-8-26(23)33-31/h5-10,15-17,19,30,32-33H,11-14,18H2,1-4H3/t19-,30?/m0/s1
• InChIKey: FAHCSUHPPAUHAJ-QUZMYUOTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6,7-dimethoxy-2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-6,7-dimethoxy-2-[(2-methoxy-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}phenyl)methyl]-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164243200
• PubChem CID: 16396784

CALCULATED PROPERTIES

• Acid pKa: 16.279617
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.50956243
• LogD (pH = 7.4): 3.8150856
• Log P: 5.023806
• Molar Refractivity: 148.1357 cm^3
• Polarizability: 58.479256 Å^3
• Polar Surface Area: 58.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds