(12bR)-3,12b-dimethyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizine

• ChemBase ID: 185850
• Molecular Formular: C17H22N2
• Molecular Mass: 254.36998
• Monoisotopic Mass: 254.17829871
• SMILES: c12[C@@]3(N(CCc1c1c([nH]2)cccc1)CC(CC3)C)C
• Canonical SMILES: CC1CC[C@]2(N(C1)CCc1c2[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H22N2/c1-12-7-9-17(2)16-14(8-10-19(17)11-12)13-5-3-4-6-15(13)18-16/h3-6,12,18H,7-11H2,1-2H3/t12?,17-/m1/s1
• InChIKey: HBGSSXPVPKMKAU-RGUGMKFQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (12bR)-3,12b-dimethyl-1H,2H,3H,4H,6H,7H,12H,12bH-indolo[2,3-a]quinolizine
• IUPAC Traditional name: (12bR)-3,12b-dimethyl-1H,2H,3H,4H,6H,7H,12H-indolo[2,3-a]quinolizine

Database IDs

• PubChem SID: 164241760
• PubChem CID: 16396393

CALCULATED PROPERTIES

• Acid pKa: 16.308115
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0304041
• LogD (pH = 7.4): 2.7978477
• Log P: 3.528977
• Molar Refractivity: 79.7963 cm^3
• Polarizability: 32.19851 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds