(4aS,9bR)-5-(adamantane-1-carbonyl)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole hydrochloride

• ChemBase ID: 187412
• Molecular Formular: C24H33ClN2O
• Molecular Mass: 400.98462
• Monoisotopic Mass: 400.22814137
• SMILES: N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)C12CC3CC(C1)CC(C2)C3.Cl
• Canonical SMILES: CN1CC[C@H]2[C@@H](C1)c1cc(C)ccc1N2C(=O)C12CC3CC(C2)CC(C1)C3.Cl
• InChI: InChI=1S/C24H32N2O.ClH/c1-15-3-4-21-19(7-15)20-14-25(2)6-5-22(20)26(21)23(27)24-11-16-8-17(12-24)10-18(9-16)13-24;/h3-4,7,16-18,20,22H,5-6,8-14H2,1-2H3;1H/t16?,17?,18?,20-,22-,24?;/m0./s1
• InChIKey: MFBYOQBJCWYHCP-CXMBBYSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,9bR)-5-(adamantane-1-carbonyl)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indole hydrochloride
• IUPAC Traditional name: (4aS,9bR)-5-(adamantane-1-carbonyl)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indole hydrochloride

Database IDs

• PubChem SID: 164243322
• PubChem CID: 52993518

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.156108
• LogD (pH = 7.4): 2.9287136
• Log P: 3.8582535
• Molar Refractivity: 108.7272 cm^3
• Polarizability: 42.488087 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Cis-Isomer
• Classification: Rare Derivatives of Natural Compounds