(1S,9R)-11-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 227358
• Molecular Formular: C30H36N4O5
• Molecular Mass: 532.63064
• Monoisotopic Mass: 532.26857027
• SMILES: c1(n(c(cc(=O)c1O)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)C)CN1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1n(C)c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(=O)c1O
• InChI: InChI=1S/C30H36N4O5/c1-31-23(17-33-13-19-9-22(16-33)24-5-4-6-29(36)34(24)14-19)12-26(35)30(37)25(31)18-32-8-7-20-10-27(38-2)28(39-3)11-21(20)15-32/h4-6,10-12,19,22,37H,7-9,13-18H2,1-3H3
• InChIKey: GSECXWOXZZUHSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-({6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-1,4-dihydropyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-({6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxopyridin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164283268
• PubChem CID: 71754488

CALCULATED PROPERTIES

• Acid pKa: 11.137745
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.5186903
• LogD (pH = 7.4): 0.8452505
• Log P: 1.4998378
• Molar Refractivity: 156.1412 cm^3
• Polarizability: 57.287174 Å^3
• Polar Surface Area: 85.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds