(1R)-1-{4-[(9aR)-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol

• ChemBase ID: 3449
• Molecular Formular: C29H33N3O
• Molecular Mass: 439.59182
• Monoisotopic Mass: 439.26236269
• SMILES: Oc1ccc2[C@H](N(CCc2c1)c1ccccc1)c1ccc(cc1)N1CCN2CCCC[C@@H]2C1
• Canonical SMILES: Oc1ccc2c(c1)CCN([C@@H]2c1ccc(cc1)N1CCN2[C@@H](C1)CCCC2)c1ccccc1
• InChI: InChI=1S/C29H33N3O/c33-27-13-14-28-23(20-27)15-17-32(25-6-2-1-3-7-25)29(28)22-9-11-24(12-10-22)31-19-18-30-16-5-4-8-26(30)21-31/h1-3,6-7,9-14,20,26,29,33H,4-5,8,15-19,21H2/t26-,29-/m1/s1
• InChIKey: ZGHFWBDHZZKWSI-GGXMVOPNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-{4-[(9aR)-octahydro-1H-pyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-1,2,3,4-tetrahydroisoquinolin-6-ol
• IUPAC Traditional name: (1R)-1-{4-[(9aR)-octahydropyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol
• Synonyms: 1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

Database IDs

• PubChem SID: 160966888; 46507283
• PubChem CID: 46936793

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.581988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3561335
• LogD (pH = 7.4): 5.112116
• Log P: 5.9796624
• Molar Refractivity: 136.9634 cm^3
• Polarizability: 51.96061 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 5.82
• LOG S: -4.21
• Solubility (Water): 2.69e-02 g/l

DETAILS

DrugBank - DB03802

Drug information: experimental