5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

C33H33Cl2N3O5 — CID 175950496

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (PubChem CID 175950496) has the molecular formula C33H33Cl2N3O5 and a molecular weight of 622.55 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• PubChem CID: 175950496
• Molecular Formula: C33H33Cl2N3O5
• Molecular Weight: 622.55 g/mol
• Exact Mass: 621.18
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• SMILES: Clc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(COc3ccc4nccc(OC5COC5)c4c3)(CC1)CC2
• InChI: InChI=1S/C33H33Cl2N3O5/c34-25-14-36-15-26(35)29(25)30-24(31(43-38-30)20-1-2-20)18-41-33-9-6-32(7-10-33,8-11-33)19-40-21-3-4-27-23(13-21)28(5-12-37-27)42-22-16-39-17-22/h3-5,12-15,20,22H,1-2,6-11,16-19H2
• InChIKey: VMWVLUNZQXKZJJ-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 88.73 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (CID 175950496) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-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-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is Clc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(COc3ccc4nccc(OC5COC5)c4c3)(CC1)CC2.

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

The InChIKey is VMWVLUNZQXKZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2N3O5/c34-25-14-36-15-26(35)29(25)30-24(31(43-38-30)20-1-2-20)18-41-33-9-6-32(7-10-33,8-11-33)19-40-21-3-4-27-23(13-21)28(5-12-37-27)42-22-16-39-17-22/h3-5,12-15,20,22H,1-2,6-11,16-19H2.

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

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole has a molecular weight of 622.55 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[[4-(oxetan-3-yloxy)quinolin-6-yl]oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 175950496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).