5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol

C33H46ClN3O4 — CID 142398779

About 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol

5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol (PubChem CID 142398779) has the molecular formula C33H46ClN3O4 and a molecular weight of 584.20 g/mol. Its IUPAC name is 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol
• PubChem CID: 142398779
• Molecular Formula: C33H46ClN3O4
• Molecular Weight: 584.20 g/mol
• Exact Mass: 583.32
• IUPAC Name: 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.CCc1c(C)ncc(-c2ccc(OCCc3ccc(Cl)cc3)cn2)c1N1CCC(C)(C)CC1.O=CO
• InChI: InChI=1S/C28H34ClN3O.C4H10O.CH2O2/c1-5-24-20(2)30-19-25(27(24)32-15-13-28(3,4)14-16-32)26-11-10-23(18-31-26)33-17-12-21-6-8-22(29)9-7-21;1-4(2,3)5;2-1-3/h6-11,18-19H,5,12-17H2,1-4H3;5H,1-3H3;1H,(H,2,3)
• InChIKey: XWFWCCKCDRUKRK-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 95.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.20
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol?

The IUPAC name of 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol (CID 142398779) is 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol.

What is the SMILES notation for 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol?

The canonical SMILES for 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol is CC(C)(C)O.CCc1c(C)ncc(-c2ccc(OCCc3ccc(Cl)cc3)cn2)c1N1CCC(C)(C)CC1.O=CO.

What is the InChIKey of 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol?

The InChIKey is XWFWCCKCDRUKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN3O.C4H10O.CH2O2/c1-5-24-20(2)30-19-25(27(24)32-15-13-28(3,4)14-16-32)26-11-10-23(18-31-26)33-17-12-21-6-8-22(29)9-7-21;1-4(2,3)5;2-1-3/h6-11,18-19H,5,12-17H2,1-4H3;5H,1-3H3;1H,(H,2,3).

What are the key properties of 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol?

5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol has a molecular weight of 584.20 g/mol, XLogP of 7.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-(4-chlorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-3-ethyl-2-methylpyridine;formic acid;2-methylpropan-2-ol is sourced from PubChem (CID 142398779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).