(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H41N3O5 — CID 146277206

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277206) has the molecular formula C29H41N3O5 and a molecular weight of 511.66 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277206
• Molecular Formula: C29H41N3O5
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.30
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCC3COC3)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H41N3O5/c1-19-24(26(27(33)34)37-28(2,3)4)25(32-12-10-29(5,6)11-13-32)22(16-30-19)23-8-7-21(15-31-23)36-14-9-20-17-35-18-20/h7-8,15-16,20,26H,9-14,17-18H2,1-6H3,(H,33,34)/t26-/m0/s1
• InChIKey: SIVMBJQSKNXQLN-SANMLTNESA-N
• XLogP: 5.43
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277206) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCC3COC3)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is SIVMBJQSKNXQLN-SANMLTNESA-N. The full InChI is InChI=1S/C29H41N3O5/c1-19-24(26(27(33)34)37-28(2,3)4)25(32-12-10-29(5,6)11-13-32)22(16-30-19)23-8-7-21(15-31-23)36-14-9-20-17-35-18-20/h7-8,15-16,20,26H,9-14,17-18H2,1-6H3,(H,33,34)/t26-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 511.66 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-[2-(oxetan-3-yl)ethoxy]-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).