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

C32H29Cl2N3O4 — CID 138602496

About 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid

6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid (PubChem CID 138602496) has the molecular formula C32H29Cl2N3O4 and a molecular weight of 590.51 g/mol. Its IUPAC name is 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid
• PubChem CID: 138602496
• Molecular Formula: C32H29Cl2N3O4
• Molecular Weight: 590.51 g/mol
• Exact Mass: 589.15
• IUPAC Name: 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid
• SMILES: O=C(O)c1ccc2cc(/C=C/C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1
• InChI: InChI=1S/C32H29Cl2N3O4/c33-23-16-35-17-24(34)27(23)28-22(29(41-37-28)20-2-3-20)18-40-32-12-9-31(10-13-32,11-14-32)8-7-19-1-5-25-21(15-19)4-6-26(36-25)30(38)39/h1,4-8,15-17,20H,2-3,9-14,18H2,(H,38,39)/b8-7+
• InChIKey: JYRFKQFUBIKIRL-BQYQJAHWSA-N
• XLogP: 8.49
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.51
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid?

The IUPAC name of 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid (CID 138602496) is 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid.

What is the SMILES notation for 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid?

The canonical SMILES for 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid is O=C(O)c1ccc2cc(/C=C/C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)ccc2n1.

What is the InChIKey of 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid?

The InChIKey is JYRFKQFUBIKIRL-BQYQJAHWSA-N. The full InChI is InChI=1S/C32H29Cl2N3O4/c33-23-16-35-17-24(34)27(23)28-22(29(41-37-28)20-2-3-20)18-40-32-12-9-31(10-13-32,11-14-32)8-7-19-1-5-25-21(15-19)4-6-26(36-25)30(38)39/h1,4-8,15-17,20H,2-3,9-14,18H2,(H,38,39)/b8-7+.

What are the key properties of 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid?

6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid has a molecular weight of 590.51 g/mol, XLogP of 8.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]quinoline-2-carboxylic acid is sourced from PubChem (CID 138602496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).