2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid

C27H26Cl2N2O5 — CID 140726431

About 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid (PubChem CID 140726431) has the molecular formula C27H26Cl2N2O5 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
• PubChem CID: 140726431
• Molecular Formula: C27H26Cl2N2O5
• Molecular Weight: 529.42 g/mol
• Exact Mass: 528.12
• IUPAC Name: 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid
• SMILES: O=C(O)c1ccnc(C2(O)C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1
• InChI: InChI=1S/C27H26Cl2N2O5/c28-20-2-1-3-21(29)23(20)24-19(25(36-31-24)14-4-5-14)13-35-18-11-16-6-7-17(12-18)27(16,34)22-10-15(26(32)33)8-9-30-22/h1-3,8-10,14,16-18,34H,4-7,11-13H2,(H,32,33)
• InChIKey: NJFBNUBEGOHJDW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 105.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid?

The IUPAC name of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid (CID 140726431) is 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid.

What is the SMILES notation for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid?

The canonical SMILES for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(C2(O)C3CCC2CC(OCc2c(-c4c(Cl)cccc4Cl)noc2C2CC2)C3)c1.

What is the InChIKey of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid?

The InChIKey is NJFBNUBEGOHJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N2O5/c28-20-2-1-3-21(29)23(20)24-19(25(36-31-24)14-4-5-14)13-35-18-11-16-6-7-17(12-18)27(16,34)22-10-15(26(32)33)8-9-30-22/h1-3,8-10,14,16-18,34H,4-7,11-13H2,(H,32,33).

What are the key properties of 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid?

2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid has a molecular weight of 529.42 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]-8-hydroxy-8-bicyclo[3.2.1]octanyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 140726431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).