(1S)-6,7-dimethoxy-2-(6-methoxy-1H-indole-2-carbonyl)-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 211271
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)c2[nH]c3c(c2)ccc(c3)OC)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(c2)C(=O)N1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O4/c1-13-17-12-21(28-4)20(27-3)10-14(17)7-8-24(13)22(25)19-9-15-5-6-16(26-2)11-18(15)23-19/h5-6,9-13,23H,7-8H2,1-4H3/t13-/m0/s1
• InChIKey: VAQZPBNHJFVEJF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-6,7-dimethoxy-2-(6-methoxy-1H-indole-2-carbonyl)-1-methyl-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: (1S)-6,7-dimethoxy-2-(6-methoxy-1H-indole-2-carbonyl)-1-methyl-3,4-dihydro-1H-isoquinoline

Database IDs

• PubChem SID: 164267181
• PubChem CID: 7094151

CALCULATED PROPERTIES

• Acid pKa: 12.256129
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.997924
• LogD (pH = 7.4): 2.9979188
• Log P: 2.9979243
• Molar Refractivity: 107.6244 cm^3
• Polarizability: 42.146557 Å^3
• Polar Surface Area: 63.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds