2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid

C24H33N3O3 — CID 135216240

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid (PubChem CID 135216240) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
• PubChem CID: 135216240
• Molecular Formula: C24H33N3O3
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.25
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCC(C)C)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C24H33N3O3/c1-16(2)15-30-18-6-7-21(26-13-18)20-14-25-17(3)19(12-22(28)29)23(20)27-10-8-24(4,5)9-11-27/h6-7,13-14,16H,8-12,15H2,1-5H3,(H,28,29)
• InChIKey: TYURITQBHLQQCB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	4.74
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)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid (CID 135216240) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid is Cc1ncc(-c2ccc(OCC(C)C)cn2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

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

The InChIKey is TYURITQBHLQQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-16(2)15-30-18-6-7-21(26-13-18)20-14-25-17(3)19(12-22(28)29)23(20)27-10-8-24(4,5)9-11-27/h6-7,13-14,16H,8-12,15H2,1-5H3,(H,28,29).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid has a molecular weight of 411.55 g/mol, XLogP of 4.74, 7 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)-2-methyl-5-[5-(2-methylpropoxy)-2-pyridinyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 135216240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).