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

C24H31N3O3 — CID 146281947

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid (PubChem CID 146281947) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
• PubChem CID: 146281947
• Molecular Formula: C24H31N3O3
• Molecular Weight: 409.53 g/mol
• Exact Mass: 409.24
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid
• SMILES: C=C(C)COc1ccc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)nc1
• InChI: InChI=1S/C24H31N3O3/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/h6-7,13-14H,1,8-12,15H2,2-5H3,(H,28,29)
• InChIKey: CJFTYSPKKUNWPQ-UHFFFAOYSA-N
• XLogP: 4.66
• 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	409.53
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid (CID 146281947) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid is C=C(C)COc1ccc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)nc1.

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

The InChIKey is CJFTYSPKKUNWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/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/h6-7,13-14H,1,8-12,15H2,2-5H3,(H,28,29).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(2-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid has a molecular weight of 409.53 g/mol, XLogP of 4.66, 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-methylprop-2-enoxy)-2-pyridinyl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 146281947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).