2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H39N3O3 — CID 134607694

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134607694) has the molecular formula C31H39N3O3 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134607694
• Molecular Formula: C31H39N3O3
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.30
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(-c2ccccn2)cc1
• InChI: InChI=1S/C31H39N3O3/c1-20-25(23-13-11-22(12-14-23)24-10-8-9-17-32-24)27(34-18-15-31(6,7)16-19-34)26(21(2)33-20)28(29(35)36)37-30(3,4)5/h8-14,17,28H,15-16,18-19H2,1-7H3,(H,35,36)
• InChIKey: BJYHDUSDRVYKJL-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	6.99
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)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134607694) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc(-c2ccccn2)cc1.

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

The InChIKey is BJYHDUSDRVYKJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O3/c1-20-25(23-13-11-22(12-14-23)24-10-8-9-17-32-24)27(34-18-15-31(6,7)16-19-34)26(21(2)33-20)28(29(35)36)37-30(3,4)5/h8-14,17,28H,15-16,18-19H2,1-7H3,(H,35,36).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 501.67 g/mol, XLogP of 6.99, 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)-2,6-dimethyl-5-(4-pyridin-2-ylphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134607694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).