5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid

C31H33N3O4 — CID 118421794

About 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid

5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid (PubChem CID 118421794) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid
• PubChem CID: 118421794
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid
• SMILES: Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CC[C@@H](C1)N2c1ccc2c(c1)cc(C(=O)O)n2C
• InChI: InChI=1S/C31H33N3O4/c1-18-5-3-4-6-25(18)29-26(30(38-32-29)19-7-8-19)17-37-24-15-22-9-10-23(16-24)34(22)21-11-12-27-20(13-21)14-28(31(35)36)33(27)2/h3-6,11-14,19,22-24H,7-10,15-17H2,1-2H3,(H,35,36)/t22-,23?,24?/m0/s1
• InChIKey: GFVLOBZMERFJNH-BOMBAVFCSA-N
• XLogP: 6.43
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid?

The IUPAC name of 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid (CID 118421794) is 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid.

What is the SMILES notation for 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid?

The canonical SMILES for 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid is Cc1ccccc1-c1noc(C2CC2)c1COC1CC2CC[C@@H](C1)N2c1ccc2c(c1)cc(C(=O)O)n2C.

What is the InChIKey of 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid?

The InChIKey is GFVLOBZMERFJNH-BOMBAVFCSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-18-5-3-4-6-25(18)29-26(30(38-32-29)19-7-8-19)17-37-24-15-22-9-10-23(16-24)34(22)21-11-12-27-20(13-21)14-28(31(35)36)33(27)2/h3-6,11-14,19,22-24H,7-10,15-17H2,1-2H3,(H,35,36)/t22-,23?,24?/m0/s1.

What are the key properties of 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid?

5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid has a molecular weight of 511.62 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5S)-3-[[5-cyclopropyl-3-(2-methylphenyl)-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-1-methylindole-2-carboxylic acid is sourced from PubChem (CID 118421794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).