(1R,9R)-11-[3-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 198012
• Molecular Formular: C36H37N3O2
• Molecular Mass: 543.69788
• Monoisotopic Mass: 543.28857744
• SMILES: n1(c(c(c2c1c(cc(c2)C)C)c1ccccc1)c1ccccc1)CC(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(c1ccccc1)c(n2CC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)O)c1ccccc1
• InChI: InChI=1S/C36H37N3O2/c1-24-16-25(2)35-31(17-24)34(27-10-5-3-6-11-27)36(28-12-7-4-8-13-28)39(35)23-30(40)22-37-19-26-18-29(21-37)32-14-9-15-33(41)38(32)20-26/h3-17,26,29-30,40H,18-23H2,1-2H3
• InChIKey: ZLOHVMWPVZSCIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[3-(5,7-dimethyl-2,3-diphenyl-1H-indol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-[3-(5,7-dimethyl-2,3-diphenylindol-1-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164253922
• PubChem CID: 16399085

CALCULATED PROPERTIES

• Acid pKa: 14.424137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5283134
• LogD (pH = 7.4): 3.9842546
• Log P: 5.838313
• Molar Refractivity: 168.49 cm^3
• Polarizability: 67.55 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds