2-chloro-4-[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]benzoic acid

C29H25Cl3N4O5 — CID 154662848

About 2-chloro-4-[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]benzoic acid

2-chloro-4-[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]benzoic acid (PubChem CID 154662848) has the molecular formula C29H25Cl3N4O5 and a molecular weight of 615.90 g/mol. Its IUPAC name is 2-chloro-4-[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]benzoic acid.

Molecular Properties

• Compound Name: 2-chloro-4-[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]benzoic acid
• PubChem CID: 154662848
• Molecular Formula: C29H25Cl3N4O5
• Molecular Weight: 615.90 g/mol
• Exact Mass: 614.09
• IUPAC Name: 2-chloro-4-[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]benzoic acid
• SMILES: O=C(O)c1ccc(-c2nnc(N3C4CCC3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)cc1Cl
• InChI: InChI=1S/C29H25Cl3N4O5/c30-21-2-1-3-22(31)24(21)25-20(26(41-35-25)14-4-5-14)13-39-18-11-16-7-8-17(12-18)36(16)29-34-33-27(40-29)15-6-9-19(28(37)38)23(32)10-15/h1-3,6,9-10,14,16-18H,4-5,7-8,11-13H2,(H,37,38)
• InChIKey: SCVMNYHYJNPBDD-UHFFFAOYSA-N
• XLogP: 7.64
• 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	615.90
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[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]benzoic acid?

The IUPAC name of 2-chloro-4-[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]benzoic acid (CID 154662848) is 2-chloro-4-[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]benzoic acid.

What is the SMILES notation for 2-chloro-4-[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]benzoic acid?

The canonical SMILES for 2-chloro-4-[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]benzoic acid is O=C(O)c1ccc(-c2nnc(N3C4CCC3CC(OCc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)o2)cc1Cl.

What is the InChIKey of 2-chloro-4-[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]benzoic acid?

The InChIKey is SCVMNYHYJNPBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl3N4O5/c30-21-2-1-3-22(31)24(21)25-20(26(41-35-25)14-4-5-14)13-39-18-11-16-7-8-17(12-18)36(16)29-34-33-27(40-29)15-6-9-19(28(37)38)23(32)10-15/h1-3,6,9-10,14,16-18H,4-5,7-8,11-13H2,(H,37,38).

What are the key properties of 2-chloro-4-[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]benzoic acid?

2-chloro-4-[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]benzoic acid has a molecular weight of 615.90 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[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]benzoic acid is sourced from PubChem (CID 154662848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).