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

C33H45N3O5 — CID 142398956

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 142398956) has the molecular formula C33H45N3O5 and a molecular weight of 563.74 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 142398956
• Molecular Formula: C33H45N3O5
• Molecular Weight: 563.74 g/mol
• Exact Mass: 563.34
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.COc1ccccc1CCOc1ccc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)nc1
• InChI: InChI=1S/C29H35N3O4.C4H10O/c1-20-23(17-27(33)34)28(32-14-12-29(2,3)13-15-32)24(19-30-20)25-10-9-22(18-31-25)36-16-11-21-7-5-6-8-26(21)35-4;1-4(2,3)5/h5-10,18-19H,11-17H2,1-4H3,(H,33,34);5H,1-3H3
• InChIKey: FQRIRCIQOXSDIW-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 105.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.74
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 142398956) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.COc1ccccc1CCOc1ccc(-c2cnc(C)c(CC(=O)O)c2N2CCC(C)(C)CC2)nc1.

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

The InChIKey is FQRIRCIQOXSDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4.C4H10O/c1-20-23(17-27(33)34)28(32-14-12-29(2,3)13-15-32)24(19-30-20)25-10-9-22(18-31-25)36-16-11-21-7-5-6-8-26(21)35-4;1-4(2,3)5/h5-10,18-19H,11-17H2,1-4H3,(H,33,34);5H,1-3H3.

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 563.74 g/mol, XLogP of 6.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-[2-(2-methoxyphenyl)ethoxy]-2-pyridinyl]-2-methyl-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).