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

• ChemBase ID: 219572
• Molecular Formular: C27H32N4O3
• Molecular Mass: 460.56798
• Monoisotopic Mass: 460.2474409
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CCC(=O)N4CCOCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1CCOCC1)CCc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H32N4O3/c32-26(29-10-12-34-13-11-29)9-8-21-18-30(25-5-2-1-4-23(21)25)19-28-15-20-14-22(17-28)24-6-3-7-27(33)31(24)16-20/h1-7,18,20,22H,8-17,19H2
• InChIKey: UHOMZOPUEBCZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275482
• PubChem CID: 16409473

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5494028
• LogD (pH = 7.4): -0.283016
• Log P: 1.8416802
• Molar Refractivity: 133.7034 cm^3
• Polarizability: 51.75741 Å^3
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds