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

• ChemBase ID: 197360
• Molecular Formular: C26H32ClN3O2
• Molecular Mass: 454.00418
• Monoisotopic Mass: 453.21830496
• SMILES: n1(c2c(c3c1cccc3)CCCC2)CC(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O.Cl
• Canonical SMILES: OC(Cn1c2CCCCc2c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C26H31N3O2.ClH/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;/h1,3,5-6,8,10-11,18-20,30H,2,4,7,9,12-17H2;1H
• InChIKey: HUGQOUMGCXAXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253270
• PubChem CID: 52993835

CALCULATED PROPERTIES

• Acid pKa: 14.428996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3953075
• LogD (pH = 7.4): 1.1907562
• Log P: 2.8133662
• Molar Refractivity: 125.7714 cm^3
• Polarizability: 48.417713 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds