(1R,9S)-11-({3-[4-oxo-4-(piperidin-1-yl)butyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 219291
• Molecular Formular: C29H36N4O2
• Molecular Mass: 472.62174
• Monoisotopic Mass: 472.28382641
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CCCC(=O)N4CCCCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1CCCCC1)CCCc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H36N4O2/c34-28(31-14-4-1-5-15-31)12-6-8-23-20-32(27-10-3-2-9-25(23)27)21-30-17-22-16-24(19-30)26-11-7-13-29(35)33(26)18-22/h2-3,7,9-11,13,20,22,24H,1,4-6,8,12,14-19,21H2
• InChIKey: OJKRGCKCNUXAME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-({3-[4-oxo-4-(piperidin-1-yl)butyl]-1H-indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-({3-[4-oxo-4-(piperidin-1-yl)butyl]indol-1-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164275201
• PubChem CID: 16409202

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.036110707
• LogD (pH = 7.4): 1.2298183
• Log P: 3.3551154
• Molar Refractivity: 141.3719 cm^3
• Polarizability: 54.768406 Å^3
• Polar Surface Area: 48.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds