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

• ChemBase ID: 219214
• Molecular Formular: C27H33N5O2
• Molecular Mass: 459.58322
• Monoisotopic Mass: 459.26342532
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CC(=O)N4CCN(CC4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CN1CCN(CC1)C(=O)Cc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C27H33N5O2/c1-28-9-11-30(12-10-28)27(34)14-21-18-31(25-6-3-2-5-23(21)25)19-29-15-20-13-22(17-29)24-7-4-8-26(33)32(24)16-20/h2-8,18,20,22H,9-17,19H2,1H3
• InChIKey: QCJOBTAFYRUYSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275124
• PubChem CID: 16409128

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.4889464
• LogD (pH = 7.4): -0.83832437
• Log P: 1.4627316
• Molar Refractivity: 136.078 cm^3
• Polarizability: 52.60213 Å^3
• Polar Surface Area: 52.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds