methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate

C26H25Cl2N3O3 — CID 155091068

About methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate

methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 155091068) has the molecular formula C26H25Cl2N3O3 and a molecular weight of 498.41 g/mol. Its IUPAC name is methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate
• PubChem CID: 155091068
• Molecular Formula: C26H25Cl2N3O3
• Molecular Weight: 498.41 g/mol
• Exact Mass: 497.13
• IUPAC Name: methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate
• SMILES: COC(=O)c1ccc(N2CCC(C=Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)nc1
• InChI: InChI=1S/C26H25Cl2N3O3/c1-33-26(32)18-8-10-22(29-15-18)31-13-11-16(12-14-31)5-9-19-24(30-34-25(19)17-6-7-17)23-20(27)3-2-4-21(23)28/h2-5,8-10,15-17H,6-7,11-14H2,1H3
• InChIKey: VSRHLLVUACGWHL-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 68.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.41
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate?

The IUPAC name of methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate (CID 155091068) is methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate is COC(=O)c1ccc(N2CCC(C=Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)nc1.

What is the InChIKey of methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate?

The InChIKey is VSRHLLVUACGWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O3/c1-33-26(32)18-8-10-22(29-15-18)31-13-11-16(12-14-31)5-9-19-24(30-34-25(19)17-6-7-17)23-20(27)3-2-4-21(23)28/h2-5,8-10,15-17H,6-7,11-14H2,1H3.

What are the key properties of methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate?

methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 498.41 g/mol, XLogP of 6.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[4-[2-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]ethenyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 155091068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).