2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol

C33H35FN2O2 — CID 155426082

About 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol

2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol (PubChem CID 155426082) has the molecular formula C33H35FN2O2 and a molecular weight of 510.65 g/mol. Its IUPAC name is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol
• PubChem CID: 155426082
• Molecular Formula: C33H35FN2O2
• Molecular Weight: 510.65 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol
• SMILES: COc1cc(-c2cccc(-c3cccc(-c4ccc5c(c4)CCNC5)c3C)c2C)cc(F)c1CNCCO
• InChI: InChI=1S/C33H35FN2O2/c1-21-27(24-10-11-25-19-35-13-12-23(25)16-24)6-4-8-29(21)30-9-5-7-28(22(30)2)26-17-32(34)31(20-36-14-15-37)33(18-26)38-3/h4-11,16-18,35-37H,12-15,19-20H2,1-3H3
• InChIKey: XJPZSYVATTXJRI-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 53.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.65
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol?

The IUPAC name of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol (CID 155426082) is 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol.

What is the SMILES notation for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol?

The canonical SMILES for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol is COc1cc(-c2cccc(-c3cccc(-c4ccc5c(c4)CCNC5)c3C)c2C)cc(F)c1CNCCO.

What is the InChIKey of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol?

The InChIKey is XJPZSYVATTXJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN2O2/c1-21-27(24-10-11-25-19-35-13-12-23(25)16-24)6-4-8-29(21)30-9-5-7-28(22(30)2)26-17-32(34)31(20-36-14-15-37)33(18-26)38-3/h4-11,16-18,35-37H,12-15,19-20H2,1-3H3.

What are the key properties of 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol?

2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol has a molecular weight of 510.65 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]phenyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 155426082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).