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

C27H27Cl2N3O5 — CID 138602509

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

5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid (PubChem CID 138602509) has the molecular formula C27H27Cl2N3O5 and a molecular weight of 544.44 g/mol. Its IUPAC name is 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid
• PubChem CID: 138602509
• Molecular Formula: C27H27Cl2N3O5
• Molecular Weight: 544.44 g/mol
• Exact Mass: 543.13
• IUPAC Name: 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid
• SMILES: O=C(O)c1ccc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cn1
• InChI: InChI=1S/C27H27Cl2N3O5/c28-19-12-30-13-20(29)22(19)23-18(24(37-32-23)16-1-2-16)14-36-27-8-5-26(6-9-27,7-10-27)15-35-17-3-4-21(25(33)34)31-11-17/h3-4,11-13,16H,1-2,5-10,14-15H2,(H,33,34)
• InChIKey: NIXOPQWMHLWRJT-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid (CID 138602509) is 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid.

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

The canonical SMILES for 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid is O=C(O)c1ccc(OCC23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cn1.

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

The InChIKey is NIXOPQWMHLWRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O5/c28-19-12-30-13-20(29)22(19)23-18(24(37-32-23)16-1-2-16)14-36-27-8-5-26(6-9-27,7-10-27)15-35-17-3-4-21(25(33)34)31-11-17/h3-4,11-13,16H,1-2,5-10,14-15H2,(H,33,34).

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

5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid has a molecular weight of 544.44 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 138602509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).