5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

C33H33Cl2N3O3 — CID 175950449

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (PubChem CID 175950449) has the molecular formula C33H33Cl2N3O3 and a molecular weight of 590.55 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• PubChem CID: 175950449
• Molecular Formula: C33H33Cl2N3O3
• Molecular Weight: 590.55 g/mol
• Exact Mass: 589.19
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• SMILES: CCOc1ccnc2ccc(/C=C/C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12
• InChI: InChI=1S/C33H33Cl2N3O3/c1-2-39-28-8-16-37-27-6-3-21(17-23(27)28)7-9-32-10-13-33(14-11-32,15-12-32)40-20-24-30(38-41-31(24)22-4-5-22)29-25(34)18-36-19-26(29)35/h3,6-9,16-19,22H,2,4-5,10-15,20H2,1H3/b9-7+
• InChIKey: LIAKYEZIXGMKHC-VQHVLOKHSA-N
• XLogP: 9.19
• TPSA: 70.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.55
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (CID 175950449) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is CCOc1ccnc2ccc(/C=C/C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12.

What is the InChIKey of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The InChIKey is LIAKYEZIXGMKHC-VQHVLOKHSA-N. The full InChI is InChI=1S/C33H33Cl2N3O3/c1-2-39-28-8-16-37-27-6-3-21(17-23(27)28)7-9-32-10-13-33(14-11-32,15-12-32)40-20-24-30(38-41-31(24)22-4-5-22)29-25(34)18-36-19-26(29)35/h3,6-9,16-19,22H,2,4-5,10-15,20H2,1H3/b9-7+.

What are the key properties of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole has a molecular weight of 590.55 g/mol, XLogP of 9.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-(4-ethoxyquinolin-6-yl)ethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 175950449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).