5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

C29H28Cl2N4O2 — CID 175950388

About 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (PubChem CID 175950388) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• PubChem CID: 175950388
• Molecular Formula: C29H28Cl2N4O2
• Molecular Weight: 535.48 g/mol
• Exact Mass: 534.16
• IUPAC Name: 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole
• SMILES: Clc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(/C=C/c3ccc4nccn4c3)(CC1)CC2
• InChI: InChI=1S/C29H28Cl2N4O2/c30-22-15-32-16-23(31)25(22)26-21(27(37-34-26)20-2-3-20)18-36-29-10-7-28(8-11-29,9-12-29)6-5-19-1-4-24-33-13-14-35(24)17-19/h1,4-6,13-17,20H,2-3,7-12,18H2/b6-5+
• InChIKey: XPIDOQBIMAGIRN-AATRIKPKSA-N
• XLogP: 7.89
• TPSA: 65.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.48
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole (CID 175950388) is 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is Clc1cncc(Cl)c1-c1noc(C2CC2)c1COC12CCC(/C=C/c3ccc4nccn4c3)(CC1)CC2.

What is the InChIKey of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

The InChIKey is XPIDOQBIMAGIRN-AATRIKPKSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c30-22-15-32-16-23(31)25(22)26-21(27(37-34-26)20-2-3-20)18-36-29-10-7-28(8-11-29,9-12-29)6-5-19-1-4-24-33-13-14-35(24)17-19/h1,4-6,13-17,20H,2-3,7-12,18H2/b6-5+.

What are the key properties of 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole?

5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole has a molecular weight of 535.48 g/mol, XLogP of 7.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-4-[[4-[(E)-2-imidazo[1,2-a]pyridin-6-ylethenyl]-1-bicyclo[2.2.2]octanyl]oxymethyl]-1,2-oxazole is sourced from PubChem (CID 175950388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).