2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C₂₇H₃₈N₂O₄ — CID 146373332

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373332) has the molecular formula C₂₇H₃₈N₂O₄ and a molecular weight of 454.61 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146373332
• Molecular Formula: C₂₇H₃₈N₂O₄
• Molecular Weight: 454.61 g/mol
• Exact Mass: 454.28
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1ccc(-c2cnc(C)c(C(OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1C
• InChI: InChI=1S/C27H38N2O4/c1-17-15-19(9-10-21(17)32-8)20-16-28-18(2)22(24(25(30)31)33-26(3,4)5)23(20)29-13-11-27(6,7)12-14-29/h9-10,15-16,24H,11-14H2,1-8H3,(H,30,31)
• InChIKey: OXHAGBSZDURBSQ-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.61
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373332) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(-c2cnc(C)c(C(OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1C.

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

The InChIKey is OXHAGBSZDURBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O4/c1-17-15-19(9-10-21(17)32-8)20-16-28-18(2)22(24(25(30)31)33-26(3,4)5)23(20)29-13-11-27(6,7)12-14-29/h9-10,15-16,24H,11-14H2,1-8H3,(H,30,31).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 454.61 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146373332 — identifiers, structure, computed properties (public domain)

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