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

C28H39N3O3 — CID 135206663

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206663) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206663
• Molecular Formula: C28H39N3O3
• Molecular Weight: 465.64 g/mol
• Exact Mass: 465.30
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc3c(c2)CCNC3)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C28H39N3O3/c1-18-23(25(26(32)33)34-27(2,3)4)24(31-13-10-28(5,6)11-14-31)22(17-30-18)20-7-8-21-16-29-12-9-19(21)15-20/h7-8,15,17,25,29H,9-14,16H2,1-6H3,(H,32,33)
• InChIKey: OQKGPDQGRZBTQU-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.64
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206663) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc3c(c2)CCNC3)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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OQKGPDQGRZBTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-18-23(25(26(32)33)34-27(2,3)4)24(31-13-10-28(5,6)11-14-31)22(17-30-18)20-7-8-21-16-29-12-9-19(21)15-20/h7-8,15,17,25,29H,9-14,16H2,1-6H3,(H,32,33).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 465.64 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 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-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).