6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid

C30H27Cl2N3O5 — CID 153437867

About 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid

6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid (PubChem CID 153437867) has the molecular formula C30H27Cl2N3O5 and a molecular weight of 580.47 g/mol. Its IUPAC name is 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid
• PubChem CID: 153437867
• Molecular Formula: C30H27Cl2N3O5
• Molecular Weight: 580.47 g/mol
• Exact Mass: 579.13
• IUPAC Name: 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid
• SMILES: Cn1cc(C(=O)O)c2ccc(N3C4CCC3CC(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21
• InChI: InChI=1S/C30H27Cl2N3O5/c1-34-14-21(29(36)37)20-10-9-18(13-24(20)34)35-16-7-8-17(35)12-19(11-16)39-30(38)26-27(33-40-28(26)15-5-6-15)25-22(31)3-2-4-23(25)32/h2-4,9-10,13-17,19H,5-8,11-12H2,1H3,(H,36,37)
• InChIKey: OJSCEGKTEYMDEA-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 97.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.47
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid?

The IUPAC name of 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid (CID 153437867) is 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid.

What is the SMILES notation for 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid?

The canonical SMILES for 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid is Cn1cc(C(=O)O)c2ccc(N3C4CCC3CC(OC(=O)c3c(-c5c(Cl)cccc5Cl)noc3C3CC3)C4)cc21.

What is the InChIKey of 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid?

The InChIKey is OJSCEGKTEYMDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2N3O5/c1-34-14-21(29(36)37)20-10-9-18(13-24(20)34)35-16-7-8-17(35)12-19(11-16)39-30(38)26-27(33-40-28(26)15-5-6-15)25-22(31)3-2-4-23(25)32/h2-4,9-10,13-17,19H,5-8,11-12H2,1H3,(H,36,37).

What are the key properties of 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid?

6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid has a molecular weight of 580.47 g/mol, XLogP of 7.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazole-4-carbonyl]oxy-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-3-carboxylic acid is sourced from PubChem (CID 153437867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).