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

• ChemBase ID: 219417
• Molecular Formular: C28H34N4O3
• Molecular Mass: 474.59456
• Monoisotopic Mass: 474.26309097
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CCCC(=O)N4CCOCC4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1CCOCC1)CCCc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C28H34N4O3/c33-27(30-11-13-35-14-12-30)9-3-5-22-19-31(26-7-2-1-6-24(22)26)20-29-16-21-15-23(18-29)25-8-4-10-28(34)32(25)17-21/h1-2,4,6-8,10,19,21,23H,3,5,9,11-18,20H2
• InChIKey: WEROGHWYOMMSTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275327
• PubChem CID: 16409320

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.104976
• LogD (pH = 7.4): 0.16095176
• Log P: 2.286249
• Molar Refractivity: 138.3044 cm^3
• Polarizability: 53.60081 Å^3
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds