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

C33H35Cl2N3O4 — CID 175950531

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

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(4-propan-2-yloxyquinolin-6-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (PubChem CID 175950531) has the molecular formula C33H35Cl2N3O4 and a molecular weight of 608.57 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(4-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-6-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• PubChem CID: 175950531
• Molecular Formula: C33H35Cl2N3O4
• Molecular Weight: 608.57 g/mol
• Exact Mass: 607.20
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(4-propan-2-yloxyquinolin-6-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• SMILES: CC(C)Oc1ccnc2ccc(OCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12
• InChI: InChI=1S/C33H35Cl2N3O4/c1-20(2)41-28-7-14-37-27-6-5-22(15-23(27)28)39-19-32-8-11-33(12-9-32,13-10-32)40-18-24-30(38-42-31(24)21-3-4-21)29-25(34)16-36-17-26(29)35/h5-7,14-17,20-21H,3-4,8-13,18-19H2,1-2H3
• InChIKey: CBMUCNXUGZYIJY-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 79.50 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.57
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(4-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-6-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (CID 175950531) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(4-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-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-propan-2-yloxyquinolin-6-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is CC(C)Oc1ccnc2ccc(OCC34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12.

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

The InChIKey is CBMUCNXUGZYIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N3O4/c1-20(2)41-28-7-14-37-27-6-5-22(15-23(27)28)39-19-32-8-11-33(12-9-32,13-10-32)40-18-24-30(38-42-31(24)21-3-4-21)29-25(34)16-36-17-26(29)35/h5-7,14-17,20-21H,3-4,8-13,18-19H2,1-2H3.

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

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(4-propan-2-yloxyquinolin-6-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole has a molecular weight of 608.57 g/mol, XLogP of 8.94, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(4-propan-2-yloxyquinolin-6-yl)oxymethyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 175950531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).