2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide

C31H33Cl2N3O3 — CID 138602268

About 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide

2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide (PubChem CID 138602268) has the molecular formula C31H33Cl2N3O3 and a molecular weight of 566.53 g/mol. Its IUPAC name is 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide
• PubChem CID: 138602268
• Molecular Formula: C31H33Cl2N3O3
• Molecular Weight: 566.53 g/mol
• Exact Mass: 565.19
• IUPAC Name: 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide
• SMILES: CNC(=O)Cc1ccc(/C=C/C23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc1
• InChI: InChI=1S/C31H33Cl2N3O3/c1-34-26(37)16-21-4-2-20(3-5-21)8-9-30-10-13-31(14-11-30,15-12-30)38-19-23-28(36-39-29(23)22-6-7-22)27-24(32)17-35-18-25(27)33/h2-5,8-9,17-18,22H,6-7,10-16,19H2,1H3,(H,34,37)/b9-8+
• InChIKey: MORPYGNWNGUWCK-CMDGGOBGSA-N
• XLogP: 7.53
• TPSA: 77.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.53
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide (CID 138602268) is 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide.

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

The canonical SMILES for 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide is CNC(=O)Cc1ccc(/C=C/C23CCC(OCc4c(-c5c(Cl)cncc5Cl)noc4C4CC4)(CC2)CC3)cc1.

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

The InChIKey is MORPYGNWNGUWCK-CMDGGOBGSA-N. The full InChI is InChI=1S/C31H33Cl2N3O3/c1-34-26(37)16-21-4-2-20(3-5-21)8-9-30-10-13-31(14-11-30,15-12-30)38-19-23-28(36-39-29(23)22-6-7-22)27-24(32)17-35-18-25(27)33/h2-5,8-9,17-18,22H,6-7,10-16,19H2,1H3,(H,34,37)/b9-8+.

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

2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide has a molecular weight of 566.53 g/mol, XLogP of 7.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]ethenyl]phenyl]-N-methylacetamide is sourced from PubChem (CID 138602268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).