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

C33H43N3O4 — CID 146373587

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373587) has the molecular formula C33H43N3O4 and a molecular weight of 545.72 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146373587
• Molecular Formula: C33H43N3O4
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.33
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCCc3ccccc3)cn2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C33H43N3O4/c1-23-28(30(31(37)38)40-32(2,3)4)29(36-18-16-33(5,6)17-19-36)26(22-34-23)27-15-14-25(21-35-27)39-20-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-15,21-22,30H,10,13,16-20H2,1-6H3,(H,37,38)
• InChIKey: KTOKXDFUEROBBT-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 84.78 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	545.72
LogP ≤ 5	7.03
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 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373587) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-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-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCCc3ccccc3)cn2)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-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is KTOKXDFUEROBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O4/c1-23-28(30(31(37)38)40-32(2,3)4)29(36-18-16-33(5,6)17-19-36)26(22-34-23)27-15-14-25(21-35-27)39-20-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-15,21-22,30H,10,13,16-20H2,1-6H3,(H,37,38).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 545.72 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[5-(3-phenylpropoxy)-2-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).