3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid

C30H28Cl2N4O5 — CID 154662851

About 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid

3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid (PubChem CID 154662851) has the molecular formula C30H28Cl2N4O5 and a molecular weight of 595.48 g/mol. Its IUPAC name is 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid
• PubChem CID: 154662851
• Molecular Formula: C30H28Cl2N4O5
• Molecular Weight: 595.48 g/mol
• Exact Mass: 594.14
• IUPAC Name: 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)cc(-c2nnc(N3C4CCC3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)c1
• InChI: InChI=1S/C30H28Cl2N4O5/c1-15-9-17(11-18(10-15)29(37)38)28-33-34-30(40-28)36-19-7-8-20(36)13-21(12-19)39-14-22-26(35-41-27(22)16-5-6-16)25-23(31)3-2-4-24(25)32/h2-4,9-11,16,19-21H,5-8,12-14H2,1H3,(H,37,38)
• InChIKey: MKJQLRDPKCWIFD-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 114.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.48
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid?

The IUPAC name of 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid (CID 154662851) is 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid.

What is the SMILES notation for 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid?

The canonical SMILES for 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid is Cc1cc(C(=O)O)cc(-c2nnc(N3C4CCC3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)c1.

What is the InChIKey of 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid?

The InChIKey is MKJQLRDPKCWIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O5/c1-15-9-17(11-18(10-15)29(37)38)28-33-34-30(40-28)36-19-7-8-20(36)13-21(12-19)39-14-22-26(35-41-27(22)16-5-6-16)25-23(31)3-2-4-24(25)32/h2-4,9-11,16,19-21H,5-8,12-14H2,1H3,(H,37,38).

What are the key properties of 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid?

3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid has a molecular weight of 595.48 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1,3,4-oxadiazol-2-yl]-5-methylbenzoic acid is sourced from PubChem (CID 154662851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).