1-[4-(Octahydro-Pyrido[1,2-a]Pyrazin-2-Yl)-Phenyl]-2-Phenyl-1,2,3,4-Tetrahydro-Isoquinolin-6-Ol

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as 1-phenyltetrahydroisoquinolines. These are compounds containing a phenyl group attached to the C1-atom of a tetrahydroisoquinoline moiety.

1-phenyltetrahydroisoquinolines

Organic compounds

Organoheterocyclic compounds

Tetrahydroisoquinolines

1-phenyltetrahydroisoquinolines

Calculated Property

kind Value Source
logP 5.82 ALOGPS
logS -4.2 ALOGPS
Water Solubility 2.69e-02 g/l ALOGPS
logP 5.98 ChemAxon
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 ChemAxon
Traditional IUPAC Name (1R)-1-{4-[(9aR)-octahydropyrido[1,2-a]piperazin-2-yl]phenyl}-2-phenyl-3,4-dihydro-1H-isoquinolin-6-ol ChemAxon
Molecular Weight 439.5918 ChemAxon
Monoisotopic Weight 439.262362693 ChemAxon
SMILES OC1=CC=C2[C@H](N(CCC2=C1)C1=CC=CC=C1)C1=CC=C(C=C1)N1CCN2CCCC[C@@H]2C1 ChemAxon
Molecular Formula C29H33N3O ChemAxon
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 ChemAxon
InChIKey InChIKey=ZGHFWBDHZZKWSI-GGXMVOPNSA-N ChemAxon
Polar Surface Area (PSA) 29.95 ChemAxon
Refractivity 136.96 ChemAxon
Polarizability 51.48 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 9.58 ChemAxon
pKa (strongest basic) 8.41 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 6 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 0 ChemAxon
Ghose Filter 0 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Estrogen receptor : in Human