(1R,9S)-11-(2-hydroxy-3-{2-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-9-yl}propyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 195318
• Molecular Formular: C26H31ClN4O3
• Molecular Mass: 483.00234
• Monoisotopic Mass: 482.20846855
• SMILES: c12n(c3c(c1CCN(C2=O)C)cccc3)CC(CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1)O.Cl
• Canonical SMILES: OC(Cn1c2C(=O)N(C)CCc2c2c1cccc2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1.Cl
• InChI: InChI=1S/C26H30N4O3.ClH/c1-27-10-9-21-20-5-2-3-6-23(20)30(25(21)26(27)33)16-19(31)15-28-12-17-11-18(14-28)22-7-4-8-24(32)29(22)13-17;/h2-8,17-19,31H,9-16H2,1H3;1H
• InChIKey: ADRLQMFVTGPXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-(2-hydroxy-3-{2-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-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-{2-methyl-1-oxo-3H,4H-pyrido[3,4-b]indol-9-yl}propyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164251228
• PubChem CID: 52993821

CALCULATED PROPERTIES

• Acid pKa: 14.414743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2980027
• LogD (pH = 7.4): -0.6647235
• Log P: 0.85490036
• Molar Refractivity: 130.3166 cm^3
• Polarizability: 49.550472 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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