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]-4-ethoxyquinoline-2-carboxylic acid

C34H33Cl2N3O5 — CID 138602438

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]-4-ethoxyquinoline-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]-4-ethoxyquinoline-2-carboxylic acid (PubChem CID 138602438) has the molecular formula C34H33Cl2N3O5 and a molecular weight of 634.56 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]-4-ethoxyquinoline-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]-4-ethoxyquinoline-2-carboxylic acid
• PubChem CID: 138602438
• Molecular Formula: C34H33Cl2N3O5
• Molecular Weight: 634.56 g/mol
• Exact Mass: 633.18
• 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]-4-ethoxyquinoline-2-carboxylic acid
• SMILES: CCOc1cc(C(=O)O)nc2ccc(/C=C/C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12
• InChI: InChI=1S/C34H33Cl2N3O5/c1-2-42-28-16-27(32(40)41)38-26-6-3-20(15-22(26)28)7-8-33-9-12-34(13-10-33,14-11-33)43-19-23-30(39-44-31(23)21-4-5-21)29-24(35)17-37-18-25(29)36/h3,6-8,15-18,21H,2,4-5,9-14,19H2,1H3,(H,40,41)/b8-7+
• InChIKey: IHHXTFZSKFIHQX-BQYQJAHWSA-N
• XLogP: 8.89
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.56
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-4-ethoxyquinoline-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]-4-ethoxyquinoline-2-carboxylic acid (CID 138602438) 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]-4-ethoxyquinoline-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]-4-ethoxyquinoline-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]-4-ethoxyquinoline-2-carboxylic acid is CCOc1cc(C(=O)O)nc2ccc(/C=C/C34CCC(OCc5c(-c6c(Cl)cncc6Cl)noc5C5CC5)(CC3)CC4)cc12.

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]-4-ethoxyquinoline-2-carboxylic acid?

The InChIKey is IHHXTFZSKFIHQX-BQYQJAHWSA-N. The full InChI is InChI=1S/C34H33Cl2N3O5/c1-2-42-28-16-27(32(40)41)38-26-6-3-20(15-22(26)28)7-8-33-9-12-34(13-10-33,14-11-33)43-19-23-30(39-44-31(23)21-4-5-21)29-24(35)17-37-18-25(29)36/h3,6-8,15-18,21H,2,4-5,9-14,19H2,1H3,(H,40,41)/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]-4-ethoxyquinoline-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]-4-ethoxyquinoline-2-carboxylic acid has a molecular weight of 634.56 g/mol, XLogP of 8.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-ethoxyquinoline-2-carboxylic acid is sourced from PubChem (CID 138602438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).