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

C29H43N3O4 — CID 135206982

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206982) has the molecular formula C29H43N3O4 and a molecular weight of 497.68 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206982
• Molecular Formula: C29H43N3O4
• Molecular Weight: 497.68 g/mol
• Exact Mass: 497.33
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OC(C)C(C)C)nc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H43N3O4/c1-18(2)20(4)35-23-11-10-21(16-31-23)22-17-30-19(3)24(26(27(33)34)36-28(5,6)7)25(22)32-14-12-29(8,9)13-15-32/h10-11,16-18,20,26H,12-15H2,1-9H3,(H,33,34)
• InChIKey: BAIOVFWFIXRMFW-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.68
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206982) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OC(C)C(C)C)nc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is BAIOVFWFIXRMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N3O4/c1-18(2)20(4)35-23-11-10-21(16-31-23)22-17-30-19(3)24(26(27(33)34)36-28(5,6)7)25(22)32-14-12-29(8,9)13-15-32/h10-11,16-18,20,26H,12-15H2,1-9H3,(H,33,34).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 497.68 g/mol, XLogP of 6.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).