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

C33H42N2O5 — CID 146277275

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277275) has the molecular formula C33H42N2O5 and a molecular weight of 546.71 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-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-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277275
• Molecular Formula: C33H42N2O5
• Molecular Weight: 546.71 g/mol
• Exact Mass: 546.31
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCOc3ccccc3)cc2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H42N2O5/c1-23-28(30(31(36)37)40-32(2,3)4)29(35-18-16-33(5,6)17-19-35)27(22-34-23)24-12-14-26(15-13-24)39-21-20-38-25-10-8-7-9-11-25/h7-15,22,30H,16-21H2,1-6H3,(H,36,37)/t30-/m0/s1
• InChIKey: GBGJZGCHYKSPSZ-PMERELPUSA-N
• XLogP: 7.08
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.71
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-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-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277275) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-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-[4-(2-phenoxyethoxy)phenyl]-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-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCOc3ccccc3)cc2)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-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GBGJZGCHYKSPSZ-PMERELPUSA-N. The full InChI is InChI=1S/C33H42N2O5/c1-23-28(30(31(36)37)40-32(2,3)4)29(35-18-16-33(5,6)17-19-35)27(22-34-23)24-12-14-26(15-13-24)39-21-20-38-25-10-8-7-9-11-25/h7-15,22,30H,16-21H2,1-6H3,(H,36,37)/t30-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 546.71 g/mol, XLogP of 7.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146277275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).