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

• ChemBase ID: 219343
• Molecular Formular: C29H37N5O2
• Molecular Mass: 487.63638
• Monoisotopic Mass: 487.29472545
• SMILES: n12c([C@@H]3CN(Cn4cc(c5c4cccc5)CCCC(=O)N4CCN(CC4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CN1CCN(CC1)C(=O)CCCc1cn(c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C29H37N5O2/c1-30-12-14-32(15-13-30)28(35)10-4-6-23-20-33(27-8-3-2-7-25(23)27)21-31-17-22-16-24(19-31)26-9-5-11-29(36)34(26)18-22/h2-3,5,7-9,11,20,22,24H,4,6,10,12-19,21H2,1H3
• InChIKey: MRTBIIFCQDOGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-({3-[4-(4-methylpiperazin-1-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,9S)-11-({3-[4-(4-methylpiperazin-1-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: 164275253
• PubChem CID: 16409250

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.604361
• LogD (pH = 7.4): 0.06375138
• Log P: 2.3518689
• Molar Refractivity: 145.28 cm^3
• Polarizability: 56.29221 Å^3
• Polar Surface Area: 52.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds