5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole

C31H31Cl2N3O — CID 142581808

About 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole (PubChem CID 142581808) has the molecular formula C31H31Cl2N3O and a molecular weight of 532.52 g/mol. Its IUPAC name is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole
• PubChem CID: 142581808
• Molecular Formula: C31H31Cl2N3O
• Molecular Weight: 532.52 g/mol
• Exact Mass: 531.18
• IUPAC Name: 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole
• SMILES: Cc1ccc2cc(N3CCC4(CC3)CC(Cc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)ccc2n1
• InChI: InChI=1S/C31H31Cl2N3O/c1-19-5-6-22-16-23(9-10-27(22)34-19)36-13-11-31(12-14-36)17-20(18-31)15-24-29(35-37-30(24)21-7-8-21)28-25(32)3-2-4-26(28)33/h2-6,9-10,16,20-21H,7-8,11-15,17-18H2,1H3
• InChIKey: AYHJADQDVSPXSE-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 42.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.52
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole (CID 142581808) is 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole is Cc1ccc2cc(N3CCC4(CC3)CC(Cc3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)ccc2n1.

What is the InChIKey of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole?

The InChIKey is AYHJADQDVSPXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31Cl2N3O/c1-19-5-6-22-16-23(9-10-27(22)34-19)36-13-11-31(12-14-36)17-20(18-31)15-24-29(35-37-30(24)21-7-8-21)28-25(32)3-2-4-26(28)33/h2-6,9-10,16,20-21H,7-8,11-15,17-18H2,1H3.

What are the key properties of 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole?

5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole has a molecular weight of 532.52 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(2,6-dichlorophenyl)-4-[[7-(2-methylquinolin-6-yl)-7-azaspiro[3.5]nonan-2-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 142581808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).