1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid

C26H26Cl2N4O5 — CID 138584819

About 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid

1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 138584819) has the molecular formula C26H26Cl2N4O5 and a molecular weight of 545.42 g/mol. Its IUPAC name is 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 138584819
• Molecular Formula: C26H26Cl2N4O5
• Molecular Weight: 545.42 g/mol
• Exact Mass: 544.13
• IUPAC Name: 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)CC1
• InChI: InChI=1S/C26H26Cl2N4O5/c27-16-11-29-12-17(28)18(16)19-15(20(36-31-19)14-1-2-14)13-35-25-6-3-24(4-7-25,5-8-25)22-30-21(32-37-22)26(9-10-26)23(33)34/h11-12,14H,1-10,13H2,(H,33,34)
• InChIKey: OAYASYFORALBMA-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 124.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.42
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid (CID 138584819) is 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2noc(C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)n2)CC1.

What is the InChIKey of 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid?

The InChIKey is OAYASYFORALBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O5/c27-16-11-29-12-17(28)18(16)19-15(20(36-31-19)14-1-2-14)13-35-25-6-3-24(4-7-25,5-8-25)22-30-21(32-37-22)26(9-10-26)23(33)34/h11-12,14H,1-10,13H2,(H,33,34).

What are the key properties of 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid?

1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 545.42 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]-1,2,4-oxadiazol-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138584819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).