6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid

C28H27Cl2N3O3 — CID 138591992

About 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid

6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid (PubChem CID 138591992) has the molecular formula C28H27Cl2N3O3 and a molecular weight of 524.45 g/mol. Its IUPAC name is 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid
• PubChem CID: 138591992
• Molecular Formula: C28H27Cl2N3O3
• Molecular Weight: 524.45 g/mol
• Exact Mass: 523.14
• IUPAC Name: 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid
• SMILES: O=C(O)c1ccc(N2C3CCC2CC2(CC(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C2)C3)nc1
• InChI: InChI=1S/C28H27Cl2N3O3/c29-20-2-1-3-21(30)24(20)25-23(26(36-32-25)15-4-5-15)17-10-28(11-17)12-18-7-8-19(13-28)33(18)22-9-6-16(14-31-22)27(34)35/h1-3,6,9,14-15,17-19H,4-5,7-8,10-13H2,(H,34,35)
• InChIKey: MHXAQQOOOMIKDQ-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid?

The IUPAC name of 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid (CID 138591992) is 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(N2C3CCC2CC2(CC(c4c(-c5c(Cl)cccc5Cl)noc4C4CC4)C2)C3)nc1.

What is the InChIKey of 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid?

The InChIKey is MHXAQQOOOMIKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O3/c29-20-2-1-3-21(30)24(20)25-23(26(36-32-25)15-4-5-15)17-10-28(11-17)12-18-7-8-19(13-28)33(18)22-9-6-16(14-31-22)27(34)35/h1-3,6,9,14-15,17-19H,4-5,7-8,10-13H2,(H,34,35).

What are the key properties of 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid?

6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid has a molecular weight of 524.45 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3'-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]spiro[8-azabicyclo[3.2.1]octane-3,1'-cyclobutane]-8-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 138591992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).