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

• ChemBase ID: 182769
• Molecular Formular: C24H29ClN2
• Molecular Mass: 380.95346
• Monoisotopic Mass: 380.20192662
• SMILES: c12n(c3c(c1CCN1[C@@]2(CCC(C1)C)C)cccc3)Cc1ccccc1.Cl
• Canonical SMILES: CC1CC[C@]2(N(C1)CCc1c2n(Cc2ccccc2)c2c1cccc2)C.Cl
• InChI: InChI=1S/C24H28N2.ClH/c1-18-12-14-24(2)23-21(13-15-25(24)16-18)20-10-6-7-11-22(20)26(23)17-19-8-4-3-5-9-19;/h3-11,18H,12-17H2,1-2H3;1H/t18?,24-;/m1./s1
• InChIKey: YWAJSYXFFHCAKE-JRPKOJKMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238679
• PubChem CID: 52993269

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9782252
• LogD (pH = 7.4): 4.7457
• Log P: 5.477126
• Molar Refractivity: 109.3056 cm^3
• Polarizability: 43.605595 Å^3
• Polar Surface Area: 8.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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