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

• ChemBase ID: 188872
• Molecular Formular: C29H35N3O
• Molecular Mass: 441.6077
• Monoisotopic Mass: 441.27801276
• SMILES: [C@]12(C(=O)[C@]3(CN(C(c4cn(c5c4cccc5)Cc4ccccc4)N(C2)C3)C1)C(C)C)C(C)C
• Canonical SMILES: CC([C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)Cc1ccccc1)C(C)C)C
• InChI: InChI=1S/C29H35N3O/c1-20(2)28-16-31-18-29(21(3)4,27(28)33)19-32(17-28)26(31)24-15-30(14-22-10-6-5-7-11-22)25-13-9-8-12-23(24)25/h5-13,15,20-21,26H,14,16-19H2,1-4H3/t26?,28-,29+
• InChIKey: YTEZPFUJIPPOPH-CSDGHANUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(1-benzyl-1H-indol-3-yl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (5s,7s)-2-(1-benzylindol-3-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164244782
• PubChem CID: 1427281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6999726
• LogD (pH = 7.4): 6.20711
• Log P: 6.425828
• Molar Refractivity: 133.9056 cm^3
• Polarizability: 53.698875 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds