(1R,9S)-11-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 195825
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: n1(c2c(c3c1cccc3)cccc2)CC(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O
• Canonical SMILES: OC(Cn1c2ccccc2c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H27N3O2/c30-20(17-28-24-8-3-1-6-21(24)22-7-2-4-9-25(22)28)16-27-13-18-12-19(15-27)23-10-5-11-26(31)29(23)14-18/h1-11,18-20,30H,12-17H2
• InChIKey: GLQDHYZYYYRCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[3-(9H-carbazol-9-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9S)-11-[3-(carbazol-9-yl)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164251735
• PubChem CID: 16398658

CALCULATED PROPERTIES

• Acid pKa: 14.424151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65761876
• LogD (pH = 7.4): 0.8539681
• Log P: 2.6158962
• Molar Refractivity: 124.5854 cm^3
• Polarizability: 49.496403 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds