2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C20H29BrN2O4 — CID 134538444

About 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134538444) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134538444
• Molecular Formula: C20H29BrN2O4
• Molecular Weight: 441.37 g/mol
• Exact Mass: 440.13
• IUPAC Name: 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C=O)c(Br)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H29BrN2O4/c1-12-14(17(18(25)26)27-19(2,3)4)16(15(21)13(11-24)22-12)23-9-7-20(5,6)8-10-23/h11,17H,7-10H2,1-6H3,(H,25,26)
• InChIKey: WEPMWJNPPSHOMK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134538444) is 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C=O)c(Br)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is WEPMWJNPPSHOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O4/c1-12-14(17(18(25)26)27-19(2,3)4)16(15(21)13(11-24)22-12)23-9-7-20(5,6)8-10-23/h11,17H,7-10H2,1-6H3,(H,25,26).

What are the key properties of 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 441.37 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-bromo-4-(4,4-dimethylpiperidin-1-yl)-6-formyl-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134538444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).