2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C31H43N3O3 — CID 134538435

About 2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134538435) has the molecular formula C31H43N3O3 and a molecular weight of 505.70 g/mol. Its IUPAC name is 2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134538435
• Molecular Formula: C31H43N3O3
• Molecular Weight: 505.70 g/mol
• Exact Mass: 505.33
• IUPAC Name: 2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(C2=CCN(Cc3ccccc3)CC2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C31H43N3O3/c1-22-26(28(29(35)36)37-30(2,3)4)27(34-18-14-31(5,6)15-19-34)25(20-32-22)24-12-16-33(17-13-24)21-23-10-8-7-9-11-23/h7-12,20,28H,13-19,21H2,1-6H3,(H,35,36)
• InChIKey: JMLCUYQQGSAVHN-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 65.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.70
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134538435) is 2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(C2=CCN(Cc3ccccc3)CC2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is JMLCUYQQGSAVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O3/c1-22-26(28(29(35)36)37-30(2,3)4)27(34-18-14-31(5,6)15-19-34)25(20-32-22)24-12-16-33(17-13-24)21-23-10-8-7-9-11-23/h7-12,20,28H,13-19,21H2,1-6H3,(H,35,36).

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

2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 505.70 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134538435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).