1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid

C30H30ClN3O5 — CID 175741409

About 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid

1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid (PubChem CID 175741409) has the molecular formula C30H30ClN3O5 and a molecular weight of 548.04 g/mol. Its IUPAC name is 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid
• PubChem CID: 175741409
• Molecular Formula: C30H30ClN3O5
• Molecular Weight: 548.04 g/mol
• Exact Mass: 547.19
• IUPAC Name: 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)N(C(=O)N1[C@@H]3CC[C@H]1CC(OCc1c(-c4ccccc4Cl)noc1C1CC1)C3)CC2
• InChI: InChI=1S/C30H30ClN3O5/c31-25-4-2-1-3-23(25)27-24(28(39-32-27)18-6-7-18)16-38-22-14-20-9-10-21(15-22)34(20)30(37)33-12-11-17-5-8-19(29(35)36)13-26(17)33/h1-5,8,13,18,20-22H,6-7,9-12,14-16H2,(H,35,36)/t20-,21+,22?
• InChIKey: AKDUUGXEIJIMSH-CBQGHPETSA-N
• XLogP: 6.27
• TPSA: 96.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.04
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid?

The IUPAC name of 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid (CID 175741409) is 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid.

What is the SMILES notation for 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid?

The canonical SMILES for 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid is O=C(O)c1ccc2c(c1)N(C(=O)N1[C@@H]3CC[C@H]1CC(OCc1c(-c4ccccc4Cl)noc1C1CC1)C3)CC2.

What is the InChIKey of 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid?

The InChIKey is AKDUUGXEIJIMSH-CBQGHPETSA-N. The full InChI is InChI=1S/C30H30ClN3O5/c31-25-4-2-1-3-23(25)27-24(28(39-32-27)18-6-7-18)16-38-22-14-20-9-10-21(15-22)34(20)30(37)33-12-11-17-5-8-19(29(35)36)13-26(17)33/h1-5,8,13,18,20-22H,6-7,9-12,14-16H2,(H,35,36)/t20-,21+,22?.

What are the key properties of 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid?

1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid has a molecular weight of 548.04 g/mol, XLogP of 6.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,5S)-3-[[3-(2-chlorophenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octane-8-carbonyl]-2,3-dihydroindole-6-carboxylic acid is sourced from PubChem (CID 175741409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).