5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

C49H58FN5O — CID 155031618

About 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 155031618) has the molecular formula C49H58FN5O and a molecular weight of 752.03 g/mol. Its IUPAC name is 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
• PubChem CID: 155031618
• Molecular Formula: C49H58FN5O
• Molecular Weight: 752.03 g/mol
• Exact Mass: 751.46
• IUPAC Name: 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
• SMILES: C=Cc1ccc(N2CCN(CC3CCN(c4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4F)CC3)CC2)cc1CN(C)C1CCC(=C)NC1=C
• InChI: InChI=1S/C49H58FN5O/c1-5-37-12-15-42(29-41(37)33-52(4)47-19-11-34(2)51-35(47)3)54-27-25-53(26-28-54)32-36-21-23-55(24-22-36)48-20-14-40(31-46(48)50)49-44(38-9-7-6-8-10-38)17-13-39-30-43(56)16-18-45(39)49/h5-10,12,14-16,18,20,29-31,36,44,47,49,51,56H,1-3,11,13,17,19,21-28,32-33H2,4H3
• InChIKey: CQKNYAKPUWFWGM-UHFFFAOYSA-N
• XLogP: 9.29
• TPSA: 45.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.03
LogP ≤ 5	9.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol (CID 155031618) is 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is C=Cc1ccc(N2CCN(CC3CCN(c4ccc(C5c6ccc(O)cc6CCC5c5ccccc5)cc4F)CC3)CC2)cc1CN(C)C1CCC(=C)NC1=C.

What is the InChIKey of 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is CQKNYAKPUWFWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58FN5O/c1-5-37-12-15-42(29-41(37)33-52(4)47-19-11-34(2)51-35(47)3)54-27-25-53(26-28-54)32-36-21-23-55(24-22-36)48-20-14-40(31-46(48)50)49-44(38-9-7-6-8-10-38)17-13-39-30-43(56)16-18-45(39)49/h5-10,12,14-16,18,20,29-31,36,44,47,49,51,56H,1-3,11,13,17,19,21-28,32-33H2,4H3.

What are the key properties of 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol?

5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 752.03 g/mol, XLogP of 9.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[4-[3-[[(2,6-dimethylidenepiperidin-3-yl)-methylamino]methyl]-4-ethenylphenyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-fluorophenyl]-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 155031618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).