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

C30H44N2O4 — CID 146373551

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373551) has the molecular formula C30H44N2O4 and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146373551
• Molecular Formula: C30H44N2O4
• Molecular Weight: 496.69 g/mol
• Exact Mass: 496.33
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCC(C)C)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H44N2O4/c1-20(2)13-18-35-23-11-9-22(10-12-23)24-19-31-21(3)25(27(28(33)34)36-29(4,5)6)26(24)32-16-14-30(7,8)15-17-32/h9-12,19-20,27H,13-18H2,1-8H3,(H,33,34)
• InChIKey: WQKXFMFVRIVQDD-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.69
LogP ≤ 5	7.05
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-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373551) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-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-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCC(C)C)cc2)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-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is WQKXFMFVRIVQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O4/c1-20(2)13-18-35-23-11-9-22(10-12-23)24-19-31-21(3)25(27(28(33)34)36-29(4,5)6)26(24)32-16-14-30(7,8)15-17-32/h9-12,19-20,27H,13-18H2,1-8H3,(H,33,34).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 496.69 g/mol, XLogP of 7.05, 9 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-[4-(3-methylbutoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).