2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate

C24H37BrN2O3 — CID 145258016

About 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate

2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate (PubChem CID 145258016) has the molecular formula C24H37BrN2O3 and a molecular weight of 481.48 g/mol. Its IUPAC name is 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate.

Molecular Properties

• Compound Name: 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate
• PubChem CID: 145258016
• Molecular Formula: C24H37BrN2O3
• Molecular Weight: 481.48 g/mol
• Exact Mass: 480.20
• IUPAC Name: 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate
• SMILES: C#Cc1nc(C)c(CC(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1Br.CC(C)(C)O
• InChI: InChI=1S/C20H27BrN2O2.C4H10O/c1-7-16-18(21)19(23-10-8-20(5,6)9-11-23)15(14(4)22-16)12-17(24)25-13(2)3;1-4(2,3)5/h1,13H,8-12H2,2-6H3;5H,1-3H3
• InChIKey: WXPFTZALPOKDHL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate?

The IUPAC name of 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate (CID 145258016) is 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate.

What is the SMILES notation for 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate?

The canonical SMILES for 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate is C#Cc1nc(C)c(CC(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1Br.CC(C)(C)O.

What is the InChIKey of 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate?

The InChIKey is WXPFTZALPOKDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN2O2.C4H10O/c1-7-16-18(21)19(23-10-8-20(5,6)9-11-23)15(14(4)22-16)12-17(24)25-13(2)3;1-4(2,3)5/h1,13H,8-12H2,2-6H3;5H,1-3H3.

What are the key properties of 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate?

2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate has a molecular weight of 481.48 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropan-2-ol;propan-2-yl 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-ethynyl-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 145258016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).