1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C32H39FN2O3 — CID 87325503

About 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 87325503) has the molecular formula C32H39FN2O3 and a molecular weight of 518.67 g/mol. Its IUPAC name is 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 87325503
• Molecular Formula: C32H39FN2O3
• Molecular Weight: 518.67 g/mol
• Exact Mass: 518.29
• IUPAC Name: 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: COc1c(Cc2ccc(OCCN3CCC(C)CC3)cc2)cc(-c2c(O)ccc3c2CCCC3)c(N)c1F
• InChI: InChI=1S/C32H39FN2O3/c1-21-13-15-35(16-14-21)17-18-38-25-10-7-22(8-11-25)19-24-20-27(31(34)30(33)32(24)37-2)29-26-6-4-3-5-23(26)9-12-28(29)36/h7-12,20-21,36H,3-6,13-19,34H2,1-2H3
• InChIKey: GXEGHBNSGYHIJQ-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 67.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.67
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 87325503) is 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1c(Cc2ccc(OCCN3CCC(C)CC3)cc2)cc(-c2c(O)ccc3c2CCCC3)c(N)c1F.

What is the InChIKey of 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is GXEGHBNSGYHIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O3/c1-21-13-15-35(16-14-21)17-18-38-25-10-7-22(8-11-25)19-24-20-27(31(34)30(33)32(24)37-2)29-26-6-4-3-5-23(26)9-12-28(29)36/h7-12,20-21,36H,3-6,13-19,34H2,1-2H3.

What are the key properties of 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?

1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 518.67 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-amino-3-fluoro-4-methoxy-5-[[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 87325503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).