4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol

C27H39N3O — CID 53250556

About 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol

4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol (PubChem CID 53250556) has the molecular formula C27H39N3O and a molecular weight of 421.63 g/mol. Its IUPAC name is 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol
• PubChem CID: 53250556
• Molecular Formula: C27H39N3O
• Molecular Weight: 421.63 g/mol
• Exact Mass: 421.31
• IUPAC Name: 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol
• SMILES: CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CCCCO)CC4)n3)ccc21
• InChI: InChI=1S/C27H39N3O/c1-26(2)12-13-27(3,4)23-20-21(10-11-22(23)26)24-8-7-9-25(28-24)30-17-15-29(16-18-30)14-5-6-19-31/h7-11,20,31H,5-6,12-19H2,1-4H3
• InChIKey: NSOIVUTZXMNIJX-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 39.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.63
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
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 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol?

The IUPAC name of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol (CID 53250556) is 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol.

What is the SMILES notation for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol?

The canonical SMILES for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCN(CCCCO)CC4)n3)ccc21.

What is the InChIKey of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol?

The InChIKey is NSOIVUTZXMNIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O/c1-26(2)12-13-27(3,4)23-20-21(10-11-22(23)26)24-8-7-9-25(28-24)30-17-15-29(16-18-30)14-5-6-19-31/h7-11,20,31H,5-6,12-19H2,1-4H3.

What are the key properties of 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol?

4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol has a molecular weight of 421.63 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 53250556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).