(5s,7s)-2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 191701
• Molecular Formular: C21H27N3O2
• Molecular Mass: 353.45798
• Monoisotopic Mass: 353.21032712
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)C1N2C[C@]3(C(=O)[C@](CN1C3)(C2)C)C
• Canonical SMILES: COc1ccc2c(c1)c(C1N3C[C@]4(CN1C[C@@](C3)(C4=O)C)C)c(n2C)C
• InChI: InChI=1S/C21H27N3O2/c1-13-17(15-8-14(26-5)6-7-16(15)22(13)4)18-23-9-20(2)10-24(18)12-21(3,11-23)19(20)25/h6-8,18H,9-12H2,1-5H3/t18?,20-,21+
• InChIKey: OEEJEIOABUQVPK-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(5-methoxy-1,2-dimethyl-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1s,5S,7R)-2-(5-methoxy-1,2-dimethylindol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164247611
• PubChem CID: 2298575

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3628025
• LogD (pH = 7.4): 3.242076
• Log P: 3.2800696
• Molar Refractivity: 102.6067 cm^3
• Polarizability: 40.93498 Å^3
• Polar Surface Area: 37.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds