2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C33H44N2O4 — CID 142398928

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 142398928) has the molecular formula C33H44N2O4 and a molecular weight of 532.73 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 142398928
• Molecular Formula: C33H44N2O4
• Molecular Weight: 532.73 g/mol
• Exact Mass: 532.33
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.Cc1ncc(-c2ccc(OCCc3ccccc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O
• InChI: InChI=1S/C29H34N2O3.C4H10O/c1-21-25(19-27(32)33)28(31-16-14-29(2,3)15-17-31)26(20-30-21)23-9-11-24(12-10-23)34-18-13-22-7-5-4-6-8-22;1-4(2,3)5/h4-12,20H,13-19H2,1-3H3,(H,32,33);5H,1-3H3
• InChIKey: JPNMFZRLWMIGHK-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.73
LogP ≤ 5	6.71
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-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 142398928) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1ncc(-c2ccc(OCCc3ccccc3)cc2)c(N2CCC(C)(C)CC2)c1CC(=O)O.

What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The InChIKey is JPNMFZRLWMIGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O3.C4H10O/c1-21-25(19-27(32)33)28(31-16-14-29(2,3)15-17-31)26(20-30-21)23-9-11-24(12-10-23)34-18-13-22-7-5-4-6-8-22;1-4(2,3)5/h4-12,20H,13-19H2,1-3H3,(H,32,33);5H,1-3H3.

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 532.73 g/mol, XLogP of 6.71, 8 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-[4-(2-phenylethoxy)phenyl]-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).