6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile

C28H28Cl2N4O3 — CID 147110188

About 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile (PubChem CID 147110188) has the molecular formula C28H28Cl2N4O3 and a molecular weight of 539.46 g/mol. Its IUPAC name is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile
• PubChem CID: 147110188
• Molecular Formula: C28H28Cl2N4O3
• Molecular Weight: 539.46 g/mol
• Exact Mass: 538.15
• IUPAC Name: 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile
• SMILES: Cc1cc(C#N)cnc1OCC12CCC(OCc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)(CC1)CC2
• InChI: InChI=1S/C28H28Cl2N4O3/c1-17-10-18(11-31)12-33-26(17)35-16-27-4-7-28(8-5-27,9-6-27)36-15-20-24(34-37-25(20)19-2-3-19)23-21(29)13-32-14-22(23)30/h10,12-14,19H,2-9,15-16H2,1H3
• InChIKey: BMIVHVXDPJRCGQ-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 94.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.46
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile (CID 147110188) is 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile.

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

The canonical SMILES for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile is Cc1cc(C#N)cnc1OCC12CCC(OCc3c(-c4c(Cl)cncc4Cl)noc3C3CC3)(CC1)CC2.

What is the InChIKey of 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile?

The InChIKey is BMIVHVXDPJRCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N4O3/c1-17-10-18(11-31)12-33-26(17)35-16-27-4-7-28(8-5-27,9-6-27)36-15-20-24(34-37-25(20)19-2-3-19)23-21(29)13-32-14-22(23)30/h10,12-14,19H,2-9,15-16H2,1H3.

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

6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile has a molecular weight of 539.46 g/mol, XLogP of 7.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]-1-bicyclo[2.2.2]octanyl]methoxy]-5-methylpyridine-3-carbonitrile is sourced from PubChem (CID 147110188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).